2-[3,6-bis(dimethylamino)xanthen-10-ium-9-yl]-5-[[5-[[2-[[2-[[2-[[2-[[2-[[2-[[5-carbamimidamido-2-[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-[(1,6-diamino-1-oxohexan-2-yl)amino]-6-oxohexyl]carbamoyl]benzoic acid

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C111H149N22O30+ — CID 172872195

IUPAC2-[3,6-bis(dimethylamino)xanthen-10-ium-9-yl]-5-[[5-[[2-[[2-[[2-[[2-[[2-[[2-[[5-carbamimidamido-2-[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-[(1,6-diamino-1-oxohexan-2-yl)amino]-6-oxohexyl]carbamoyl]benzoic acid

SMILES[H]/N=C(\N)NCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)O)C(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(=O)c1ccc(-c2c3ccc(N(C)C)cc3[o+]c3cc(N(C)C)ccc23)c(C(=O)O)c1)C(=O)NC(CCCCN)C(N)=O)C(C)CC)C(C)C

InChIInChI=1S/C111H148N22O30/c1-15-57(8)92(106(156)128-80(44-55(4)5)103(153)127-79(43-54(2)3)102(152)125-76(101(151)123-74(94(113)144)21-16-18-40-112)22-17-19-41-116-96(146)60-24-30-66(69(45-60)108(158)159)90-67-31-26-62(132(11)12)47-82(67)161-83-48-63(133(13)14)27-32-68(83)90)130-105(155)91(56(6)7)129-104(154)81(53-134)122-87(139)52-118-98(148)75(23-20-42-117-110(114)115)124-95(145)58(9)120-100(150)78(37-39-89(142)143)121-86(138)51-119-99(149)77(36-38-88(140)141)126-107(157)93(59(10)135)131-97(147)61-25-33-71-70(46-61)109(160)163-111(71)72-34-28-64(136)49-84(72)162-85-50-65(137)29-35-73(85)111/h24-35,45-50,54-59,74-81,91-93,134-135H,15-23,36-44,51-53,112H2,1-14H3,(H25-,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159)/p+1

InChIKeyNCTGEMQVKHGZLS-UHFFFAOYSA-O

MW2271.54 g/mol

LogP1.40

Rot. Bonds62

About 2-[3,6-bis(dimethylamino)xanthen-10-ium-9-yl]-5-[[5-[[2-[[2-[[2-[[2-[[2-[[2-[[5-carbamimidamido-2-[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-[(1,6-diamino-1-oxohexan-2-yl)amino]-6-oxohexyl]carbamoyl]benzoic acid

2-[3,6-bis(dimethylamino)xanthen-10-ium-9-yl]-5-[[5-[[2-[[2-[[2-[[2-[[2-[[2-[[5-carbamimidamido-2-[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-[(1,6-diamino-1-oxohexan-2-yl)amino]-6-oxohexyl]carbamoyl]benzoic acid (PubChem CID 172872195) has the molecular formula C111H149N22O30+ and a molecular weight of 2271.54 g/mol. Its IUPAC name is 2-[3,6-bis(dimethylamino)xanthen-10-ium-9-yl]-5-[[5-[[2-[[2-[[2-[[2-[[2-[[2-[[5-carbamimidamido-2-[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-[(1,6-diamino-1-oxohexan-2-yl)amino]-6-oxohexyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name	2-[3,6-bis(dimethylamino)xanthen-10-ium-9-yl]-5-[[5-[[2-[[2-[[2-[[2-[[2-[[2-[[5-carbamimidamido-2-[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-[(1,6-diamino-1-oxohexan-2-yl)amino]-6-oxohexyl]carbamoyl]benzoic acid
PubChem CID	172872195
Molecular Formula	C111H149N22O30+
Molecular Weight	2271.54 g/mol
Exact Mass	2270.08
IUPAC Name	2-[3,6-bis(dimethylamino)xanthen-10-ium-9-yl]-5-[[5-[[2-[[2-[[2-[[2-[[2-[[2-[[5-carbamimidamido-2-[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-[(1,6-diamino-1-oxohexan-2-yl)amino]-6-oxohexyl]carbamoyl]benzoic acid
SMILES	[H]/N=C(\N)NCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)O)C(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(=O)c1ccc(-c2c3ccc(N(C)C)cc3[o+]c3cc(N(C)C)ccc23)c(C(=O)O)c1)C(=O)NC(CCCCN)C(N)=O)C(C)CC)C(C)C
InChI	InChI=1S/C111H148N22O30/c1-15-57(8)92(106(156)128-80(44-55(4)5)103(153)127-79(43-54(2)3)102(152)125-76(101(151)123-74(94(113)144)21-16-18-40-112)22-17-19-41-116-96(146)60-24-30-66(69(45-60)108(158)159)90-67-31-26-62(132(11)12)47-82(67)161-83-48-63(133(13)14)27-32-68(83)90)130-105(155)91(56(6)7)129-104(154)81(53-134)122-87(139)52-118-98(148)75(23-20-42-117-110(114)115)124-95(145)58(9)120-100(150)78(37-39-89(142)143)121-86(138)51-119-99(149)77(36-38-88(140)141)126-107(157)93(59(10)135)131-97(147)61-25-33-71-70(46-61)109(160)163-111(71)72-34-28-64(136)49-84(72)162-85-50-65(137)29-35-73(85)111/h24-35,45-50,54-59,74-81,91-93,134-135H,15-23,36-44,51-53,112H2,1-14H3,(H25-,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159)/p+1
InChIKey	NCTGEMQVKHGZLS-UHFFFAOYSA-O
XLogP	1.40
TPSA	813.64 Å²
H-Bond Donors	27
H-Bond Acceptors	30
Rotatable Bonds	62
Heavy Atoms	163
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2271.54
LogP ≤ 5	1.40
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[3,6-bis(dimethylamino)xanthen-10-ium-9-yl]-5-[[5-[[2-[[2-[[2-[[2-[[2-[[2-[[5-carbamimidamido-2-[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-[(1,6-diamino-1-oxohexan-2-yl)amino]-6-oxohexyl]carbamoyl]benzoic acid with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-bis(dimethylamino)xanthen-10-ium-9-yl]-5-[[5-[[2-[[2-[[2-[[2-[[2-[[2-[[5-carbamimidamido-2-[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-[(1,6-diamino-1-oxohexan-2-yl)amino]-6-oxohexyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[3,6-bis(dimethylamino)xanthen-10-ium-9-yl]-5-[[5-[[2-[[2-[[2-[[2-[[2-[[2-[[5-carbamimidamido-2-[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-[(1,6-diamino-1-oxohexan-2-yl)amino]-6-oxohexyl]carbamoyl]benzoic acid (CID 172872195) is 2-[3,6-bis(dimethylamino)xanthen-10-ium-9-yl]-5-[[5-[[2-[[2-[[2-[[2-[[2-[[2-[[5-carbamimidamido-2-[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-[(1,6-diamino-1-oxohexan-2-yl)amino]-6-oxohexyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[3,6-bis(dimethylamino)xanthen-10-ium-9-yl]-5-[[5-[[2-[[2-[[2-[[2-[[2-[[2-[[5-carbamimidamido-2-[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-[(1,6-diamino-1-oxohexan-2-yl)amino]-6-oxohexyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[3,6-bis(dimethylamino)xanthen-10-ium-9-yl]-5-[[5-[[2-[[2-[[2-[[2-[[2-[[2-[[5-carbamimidamido-2-[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-[(1,6-diamino-1-oxohexan-2-yl)amino]-6-oxohexyl]carbamoyl]benzoic acid is [H]/N=C(\N)NCCCC(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)O)C(=O)NCC(=O)NC(CO)C(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(=O)c1ccc(-c2c3ccc(N(C)C)cc3[o+]c3cc(N(C)C)ccc23)c(C(=O)O)c1)C(=O)NC(CCCCN)C(N)=O)C(C)CC)C(C)C.

What is the InChIKey of 2-[3,6-bis(dimethylamino)xanthen-10-ium-9-yl]-5-[[5-[[2-[[2-[[2-[[2-[[2-[[2-[[5-carbamimidamido-2-[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-[(1,6-diamino-1-oxohexan-2-yl)amino]-6-oxohexyl]carbamoyl]benzoic acid?

The InChIKey is NCTGEMQVKHGZLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C111H148N22O30/c1-15-57(8)92(106(156)128-80(44-55(4)5)103(153)127-79(43-54(2)3)102(152)125-76(101(151)123-74(94(113)144)21-16-18-40-112)22-17-19-41-116-96(146)60-24-30-66(69(45-60)108(158)159)90-67-31-26-62(132(11)12)47-82(67)161-83-48-63(133(13)14)27-32-68(83)90)130-105(155)91(56(6)7)129-104(154)81(53-134)122-87(139)52-118-98(148)75(23-20-42-117-110(114)115)124-95(145)58(9)120-100(150)78(37-39-89(142)143)121-86(138)51-119-99(149)77(36-38-88(140)141)126-107(157)93(59(10)135)131-97(147)61-25-33-71-70(46-61)109(160)163-111(71)72-34-28-64(136)49-84(72)162-85-50-65(137)29-35-73(85)111/h24-35,45-50,54-59,74-81,91-93,134-135H,15-23,36-44,51-53,112H2,1-14H3,(H25-,113,114,115,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,136,137,138,139,140,141,142,143,144,145,146,147,148,149,150,151,152,153,154,155,156,157,158,159)/p+1.

What are the key properties of 2-[3,6-bis(dimethylamino)xanthen-10-ium-9-yl]-5-[[5-[[2-[[2-[[2-[[2-[[2-[[2-[[5-carbamimidamido-2-[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-[(1,6-diamino-1-oxohexan-2-yl)amino]-6-oxohexyl]carbamoyl]benzoic acid?

Where does this data come from?

All data for 2-[3,6-bis(dimethylamino)xanthen-10-ium-9-yl]-5-[[5-[[2-[[2-[[2-[[2-[[2-[[2-[[5-carbamimidamido-2-[2-[[4-carboxy-2-[[2-[[4-carboxy-2-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]-3-hydroxybutanoyl]amino]butanoyl]amino]acetyl]amino]butanoyl]amino]propanoylamino]pentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-6-[(1,6-diamino-1-oxohexan-2-yl)amino]-6-oxohexyl]carbamoyl]benzoic acid is sourced from PubChem (CID 172872195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).