4-[3-amino-6-imino-4,5-bis(sulfanyl)xanthen-9-yl]-N-(6-azidohexyl)-3-formylbenzamide

C27H26N6O3S2 — CID 89255730

IUPAC4-[3-amino-6-imino-4,5-bis(sulfanyl)xanthen-9-yl]-N-(6-azidohexyl)-3-formylbenzamide
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCCCCN=[N+]=[N-])cc3C=O)c3ccc(N)c(S)c3oc-2c1S
InChIInChI=1S/C27H26N6O3S2/c28-20-9-7-18-22(19-8-10-21(29)26(38)24(19)36-23(18)25(20)37)17-6-5-15(13-16(17)14-34)27(35)31-11-3-1-2-4-12-32-33-30/h5-10,13-14,28,37-38H,1-4,11-12,29H2,(H,31,35)/b28-20+
InChIKeyZFWUDSKOOXQQRR-VFCFBJKWSA-N
MW546.68 g/mol
LogP6.26
Rot. Bonds10

About 4-[3-amino-6-imino-4,5-bis(sulfanyl)xanthen-9-yl]-N-(6-azidohexyl)-3-formylbenzamide

4-[3-amino-6-imino-4,5-bis(sulfanyl)xanthen-9-yl]-N-(6-azidohexyl)-3-formylbenzamide (PubChem CID 89255730) has the molecular formula C27H26N6O3S2 and a molecular weight of 546.68 g/mol. Its IUPAC name is 4-[3-amino-6-imino-4,5-bis(sulfanyl)xanthen-9-yl]-N-(6-azidohexyl)-3-formylbenzamide.

Molecular Properties

Compound Name4-[3-amino-6-imino-4,5-bis(sulfanyl)xanthen-9-yl]-N-(6-azidohexyl)-3-formylbenzamide
PubChem CID89255730
Molecular FormulaC27H26N6O3S2
Molecular Weight546.68 g/mol
Exact Mass546.15
IUPAC Name4-[3-amino-6-imino-4,5-bis(sulfanyl)xanthen-9-yl]-N-(6-azidohexyl)-3-formylbenzamide
SMILES[H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCCCCN=[N+]=[N-])cc3C=O)c3ccc(N)c(S)c3oc-2c1S
InChIInChI=1S/C27H26N6O3S2/c28-20-9-7-18-22(19-8-10-21(29)26(38)24(19)36-23(18)25(20)37)17-6-5-15(13-16(17)14-34)27(35)31-11-3-1-2-4-12-32-33-30/h5-10,13-14,28,37-38H,1-4,11-12,29H2,(H,31,35)/b28-20+
InChIKeyZFWUDSKOOXQQRR-VFCFBJKWSA-N
XLogP6.26
TPSA157.94 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 56.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-9-[2-formyl-4-(prop-2-ynylcarbamoyl)phenyl]-6-iminoxanthene-4,5-disulfonic acid
CID 137482660
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-[3-[4-[[3-azidopropyl-[(1-tert-butyltriazol-4-yl)methyl]amino]methyl]triazol-1-yl]propylcarbamoyl]benzoic acid
CID 158862286
N-(4-azidobutyl)-3,4-dihydroxybenzamide
CID 106386706
N-(4-azidobutyl)-3,4-difluorobenzamide
CID 106386485
2-(3-amino-6-imino-4,5-disulfoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 58992392
N-(4-azidobutyl)-3-fluorobenzamide
CID 106386699
2-[3-amino-6-imino-5-sulfo-4-(3-sulfopropylsulfamoyl)xanthen-9-yl]-5-[[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]carbamoyl]benzoic acid
CID 90690488
5-(6-azidohexylcarbamoyl)-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
CID 155920560
N-(3-azidopropyl)-6-bromonaphthalene-2-carboxamide
CID 115354417
5-(ethylcarbamoyl)-2-(3-imino-6-methyl-4,5-disulfoxanthen-9-yl)benzoic acid
CID 129238966
6-amino-9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-3-imino-5-(3-sulfonatopropylsulfamoyl)xanthene-4-sulfonate
CID 59347941
N-(4-azidobutyl)-4-nitrobenzamide
CID 114182192

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-6-imino-4,5-bis(sulfanyl)xanthen-9-yl]-N-(6-azidohexyl)-3-formylbenzamide?
The IUPAC name of 4-[3-amino-6-imino-4,5-bis(sulfanyl)xanthen-9-yl]-N-(6-azidohexyl)-3-formylbenzamide (CID 89255730) is 4-[3-amino-6-imino-4,5-bis(sulfanyl)xanthen-9-yl]-N-(6-azidohexyl)-3-formylbenzamide.
What is the SMILES notation for 4-[3-amino-6-imino-4,5-bis(sulfanyl)xanthen-9-yl]-N-(6-azidohexyl)-3-formylbenzamide?
The canonical SMILES for 4-[3-amino-6-imino-4,5-bis(sulfanyl)xanthen-9-yl]-N-(6-azidohexyl)-3-formylbenzamide is [H]/N=c1\ccc2c(-c3ccc(C(=O)NCCCCCCN=[N+]=[N-])cc3C=O)c3ccc(N)c(S)c3oc-2c1S.
What is the InChIKey of 4-[3-amino-6-imino-4,5-bis(sulfanyl)xanthen-9-yl]-N-(6-azidohexyl)-3-formylbenzamide?
The InChIKey is ZFWUDSKOOXQQRR-VFCFBJKWSA-N. The full InChI is InChI=1S/C27H26N6O3S2/c28-20-9-7-18-22(19-8-10-21(29)26(38)24(19)36-23(18)25(20)37)17-6-5-15(13-16(17)14-34)27(35)31-11-3-1-2-4-12-32-33-30/h5-10,13-14,28,37-38H,1-4,11-12,29H2,(H,31,35)/b28-20+.
What are the key properties of 4-[3-amino-6-imino-4,5-bis(sulfanyl)xanthen-9-yl]-N-(6-azidohexyl)-3-formylbenzamide?
4-[3-amino-6-imino-4,5-bis(sulfanyl)xanthen-9-yl]-N-(6-azidohexyl)-3-formylbenzamide has a molecular weight of 546.68 g/mol, XLogP of 6.26, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-6-imino-4,5-bis(sulfanyl)xanthen-9-yl]-N-(6-azidohexyl)-3-formylbenzamide is sourced from PubChem (CID 89255730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).