5-[[5-[(2-chloroacetyl)amino]-6-[6-(23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)hexoxy]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C60H58ClN7O9 — CID 10328736

IUPAC5-[[5-[(2-chloroacetyl)amino]-6-[6-(23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)hexoxy]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCCCC(NC(=O)CCl)C(=O)OCCCCCCn4c5ccccc5c5c6c(c7c8ccccc8n(C)c7c54)C(=O)NC6=O)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C60H58ClN7O9/c1-65(2)35-22-25-40-46(31-35)77-47-32-36(66(3)4)23-26-41(47)49(40)37-24-21-34(30-42(37)59(73)74)56(70)62-27-13-12-18-43(63-48(69)33-61)60(75)76-29-15-7-6-14-28-68-45-20-11-9-17-39(45)51-53-52(57(71)64-58(53)72)50-38-16-8-10-19-44(38)67(5)54(50)55(51)68/h8-11,16-17,19-26,30-32,43H,6-7,12-15,18,27-29,33H2,1-5H3,(H3-,62,63,64,69,70,71,72,73,74)
InChIKeyFQHHSXCYNUUJLS-UHFFFAOYSA-N
MW1056.62 g/mol
LogP7.73
Rot. Bonds19

About 5-[[5-[(2-chloroacetyl)amino]-6-[6-(23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)hexoxy]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

5-[[5-[(2-chloroacetyl)amino]-6-[6-(23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)hexoxy]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 10328736) has the molecular formula C60H58ClN7O9 and a molecular weight of 1056.62 g/mol. Its IUPAC name is 5-[[5-[(2-chloroacetyl)amino]-6-[6-(23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)hexoxy]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

Compound Name5-[[5-[(2-chloroacetyl)amino]-6-[6-(23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)hexoxy]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
PubChem CID10328736
Molecular FormulaC60H58ClN7O9
Molecular Weight1056.62 g/mol
Exact Mass1055.40
IUPAC Name5-[[5-[(2-chloroacetyl)amino]-6-[6-(23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)hexoxy]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESCN(C)c1ccc2c(-c3ccc(C(=O)NCCCCC(NC(=O)CCl)C(=O)OCCCCCCn4c5ccccc5c5c6c(c7c8ccccc8n(C)c7c54)C(=O)NC6=O)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C60H58ClN7O9/c1-65(2)35-22-25-40-46(31-35)77-47-32-36(66(3)4)23-26-41(47)49(40)37-24-21-34(30-42(37)59(73)74)56(70)62-27-13-12-18-43(63-48(69)33-61)60(75)76-29-15-7-6-14-28-68-45-20-11-9-17-39(45)51-53-52(57(71)64-58(53)72)50-38-16-8-10-19-44(38)67(5)54(50)55(51)68/h8-11,16-17,19-26,30-32,43H,6-7,12-15,18,27-29,33H2,1-5H3,(H3-,62,63,64,69,70,71,72,73,74)
InChIKeyFQHHSXCYNUUJLS-UHFFFAOYSA-N
XLogP7.73
TPSA200.05 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001056.62
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[[5-[(2-chloroacetyl)amino]-6-[6-(23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)hexoxy]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate with MolForge

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Related Compounds

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-(ethylcarbamoyl)benzoate
CID 177387612
5-(6-azidohexylcarbamoyl)-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 155920560
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate
CID 131952946
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[10-[ethoxy(fluoro)phosphoryl]decylcarbamoyl]benzoate
CID 139035304
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[(2S,5Z)-3,4,7,8-tetrahydro-2H-oxocin-2-yl]methoxycarbonylamino]pentylcarbamoyl]benzoate
CID 164540428
[9-[4-[5-[(2-aminooxyacetyl)amino]pentylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11671607
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[5-[[2-(1-hydroxycyclooct-4-en-1-yl)acetyl]amino]pentylcarbamoyl]benzoate
CID 174193234
[9-[4-(5-aminopentylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium chloride
CID 53235883
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
5-[[(2S)-1-(3-azidopropylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 175971475
[9-[4-[[(5S)-5-amino-6-[[(5S)-6-amino-5-[[2-[[2-[(2-aminoacetyl)amino]acetyl]amino]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 16677969
5-[2-(2-carboxyethyldisulfanyl)ethylcarbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 21028180

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(2-chloroacetyl)amino]-6-[6-(23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)hexoxy]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The IUPAC name of 5-[[5-[(2-chloroacetyl)amino]-6-[6-(23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)hexoxy]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 10328736) is 5-[[5-[(2-chloroacetyl)amino]-6-[6-(23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)hexoxy]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.
What is the SMILES notation for 5-[[5-[(2-chloroacetyl)amino]-6-[6-(23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)hexoxy]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The canonical SMILES for 5-[[5-[(2-chloroacetyl)amino]-6-[6-(23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)hexoxy]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is CN(C)c1ccc2c(-c3ccc(C(=O)NCCCCC(NC(=O)CCl)C(=O)OCCCCCCn4c5ccccc5c5c6c(c7c8ccccc8n(C)c7c54)C(=O)NC6=O)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of 5-[[5-[(2-chloroacetyl)amino]-6-[6-(23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)hexoxy]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The InChIKey is FQHHSXCYNUUJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58ClN7O9/c1-65(2)35-22-25-40-46(31-35)77-47-32-36(66(3)4)23-26-41(47)49(40)37-24-21-34(30-42(37)59(73)74)56(70)62-27-13-12-18-43(63-48(69)33-61)60(75)76-29-15-7-6-14-28-68-45-20-11-9-17-39(45)51-53-52(57(71)64-58(53)72)50-38-16-8-10-19-44(38)67(5)54(50)55(51)68/h8-11,16-17,19-26,30-32,43H,6-7,12-15,18,27-29,33H2,1-5H3,(H3-,62,63,64,69,70,71,72,73,74).
What are the key properties of 5-[[5-[(2-chloroacetyl)amino]-6-[6-(23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)hexoxy]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
5-[[5-[(2-chloroacetyl)amino]-6-[6-(23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)hexoxy]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 1056.62 g/mol, XLogP of 7.73, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(2-chloroacetyl)amino]-6-[6-(23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl)hexoxy]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 10328736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).