[2-[2-[2-[bis(carboxymethyl)amino]-5-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylcarbamoyl]phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)-10H-anthracen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium

C56H69N8O13S+ — CID 24803528

IUPAC[2-[2-[2-[bis(carboxymethyl)amino]-5-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylcarbamoyl]phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)-10H-anthracen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium
SMILESCN(C)c1ccc2c(c1)Cc1cc(N(C)C)ccc1C2=C1C=CC(=[N+](CC(=O)O)CC(=O)O)C(OCCOc2cc(C(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC43)ccc2N(CC(=O)O)CC(=O)O)=C1
InChIInChI=1S/C56H68N8O13S/c1-61(2)38-14-16-40-36(25-38)24-37-26-39(62(3)4)15-17-41(37)53(40)34-12-18-43(63(29-49(66)67)30-50(68)69)45(27-34)76-22-23-77-46-28-35(13-19-44(46)64(31-51(70)71)32-52(72)73)55(74)58-21-9-5-8-20-57-48(65)11-7-6-10-47-54-42(33-78-47)59-56(75)60-54/h12-19,25-28,42,47,54H,5-11,20-24,29-33H2,1-4H3,(H7-,57,58,59,60,65,66,67,68,69,70,71,72,73,74,75)/p+1
InChIKeyVLTHLEFQQGSYBU-UHFFFAOYSA-O
MW1094.28 g/mol
LogP4.41
Rot. Bonds28

About [2-[2-[2-[bis(carboxymethyl)amino]-5-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylcarbamoyl]phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)-10H-anthracen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium

[2-[2-[2-[bis(carboxymethyl)amino]-5-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylcarbamoyl]phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)-10H-anthracen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium (PubChem CID 24803528) has the molecular formula C56H69N8O13S+ and a molecular weight of 1094.28 g/mol. Its IUPAC name is [2-[2-[2-[bis(carboxymethyl)amino]-5-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylcarbamoyl]phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)-10H-anthracen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium.

Molecular Properties

Compound Name[2-[2-[2-[bis(carboxymethyl)amino]-5-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylcarbamoyl]phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)-10H-anthracen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium
PubChem CID24803528
Molecular FormulaC56H69N8O13S+
Molecular Weight1094.28 g/mol
Exact Mass1093.47
IUPAC Name[2-[2-[2-[bis(carboxymethyl)amino]-5-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylcarbamoyl]phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)-10H-anthracen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium
SMILESCN(C)c1ccc2c(c1)Cc1cc(N(C)C)ccc1C2=C1C=CC(=[N+](CC(=O)O)CC(=O)O)C(OCCOc2cc(C(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC43)ccc2N(CC(=O)O)CC(=O)O)=C1
InChIInChI=1S/C56H68N8O13S/c1-61(2)38-14-16-40-36(25-38)24-37-26-39(62(3)4)15-17-41(37)53(40)34-12-18-43(63(29-49(66)67)30-50(68)69)45(27-34)76-22-23-77-46-28-35(13-19-44(46)64(31-51(70)71)32-52(72)73)55(74)58-21-9-5-8-20-57-48(65)11-7-6-10-47-54-42(33-78-47)59-56(75)60-54/h12-19,25-28,42,47,54H,5-11,20-24,29-33H2,1-4H3,(H7-,57,58,59,60,65,66,67,68,69,70,71,72,73,74,75)/p+1
InChIKeyVLTHLEFQQGSYBU-UHFFFAOYSA-O
XLogP4.41
TPSA279.72 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.28
LogP ≤ 54.41
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [2-[2-[2-[bis(carboxymethyl)amino]-5-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylcarbamoyl]phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)-10H-anthracen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium with MolForge

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Related Compounds

2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-[[5-oxo-5-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethylamino]pentanoyl]amino]anilino]acetic acid
CID 24803527
4-hydroxy-3-methoxy-N-[3-[2-[2-[3-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]ethoxy]propyl]benzamide
CID 130404106
N-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]-3,4,5-trihydroxybenzamide
CID 170896762
6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[3-[4-[2-[4-(dimethylamino)phenyl]ethenyl]-N-ethylanilino]propylamino]-6-oxohexyl]hexanamide
CID 91181681
N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-4-benzoylbenzamide
CID 124786997
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-(6-sulfanyloxyhexyl)pentanamide
CID 163480338
N-[5-(4-methylphenoxy)pentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58913176
2-[4-[3-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethylcarbamoyl]-5-(carboxymethoxy)phenyl]phenoxy]acetic acid
CID 129027471
3-[2-[2-[2-[[3,5-bis[5-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]pentanoylamino]benzoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 135308541
N-[3-(dimethylamino)propyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 126553030
N-(3-methoxypropyl)-5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
CID 144813621
5-[5-[[2-amino-7-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]heptanoyl]amino]pentylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 177498845

Frequently Asked Questions

What is the IUPAC name of [2-[2-[2-[bis(carboxymethyl)amino]-5-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylcarbamoyl]phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)-10H-anthracen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium?
The IUPAC name of [2-[2-[2-[bis(carboxymethyl)amino]-5-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylcarbamoyl]phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)-10H-anthracen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium (CID 24803528) is [2-[2-[2-[bis(carboxymethyl)amino]-5-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylcarbamoyl]phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)-10H-anthracen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium.
What is the SMILES notation for [2-[2-[2-[bis(carboxymethyl)amino]-5-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylcarbamoyl]phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)-10H-anthracen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium?
The canonical SMILES for [2-[2-[2-[bis(carboxymethyl)amino]-5-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylcarbamoyl]phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)-10H-anthracen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium is CN(C)c1ccc2c(c1)Cc1cc(N(C)C)ccc1C2=C1C=CC(=[N+](CC(=O)O)CC(=O)O)C(OCCOc2cc(C(=O)NCCCCCNC(=O)CCCCC3SCC4NC(=O)NC43)ccc2N(CC(=O)O)CC(=O)O)=C1.
What is the InChIKey of [2-[2-[2-[bis(carboxymethyl)amino]-5-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylcarbamoyl]phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)-10H-anthracen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium?
The InChIKey is VLTHLEFQQGSYBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C56H68N8O13S/c1-61(2)38-14-16-40-36(25-38)24-37-26-39(62(3)4)15-17-41(37)53(40)34-12-18-43(63(29-49(66)67)30-50(68)69)45(27-34)76-22-23-77-46-28-35(13-19-44(46)64(31-51(70)71)32-52(72)73)55(74)58-21-9-5-8-20-57-48(65)11-7-6-10-47-54-42(33-78-47)59-56(75)60-54/h12-19,25-28,42,47,54H,5-11,20-24,29-33H2,1-4H3,(H7-,57,58,59,60,65,66,67,68,69,70,71,72,73,74,75)/p+1.
What are the key properties of [2-[2-[2-[bis(carboxymethyl)amino]-5-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylcarbamoyl]phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)-10H-anthracen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium?
[2-[2-[2-[bis(carboxymethyl)amino]-5-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylcarbamoyl]phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)-10H-anthracen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium has a molecular weight of 1094.28 g/mol, XLogP of 4.41, 28 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[2-[bis(carboxymethyl)amino]-5-[5-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]pentylcarbamoyl]phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)-10H-anthracen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium is sourced from PubChem (CID 24803528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).