1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate

C37H48N6O10S3 — CID 121486725

IUPAC1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
SMILESCC1(C)C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCCN=[N+]=[N-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C37H48N6O10S3/c1-36(2)29-25-27(55(48,49)50)16-18-31(29)42(22-10-6-9-15-35(44)39-20-11-21-40-41-38)33(36)13-7-5-8-14-34-37(3,4)30-26-28(56(51,52)53)17-19-32(30)43(34)23-12-24-54(45,46)47/h5,7-8,13-14,16-19,25-26H,6,9-12,15,20-24H2,1-4H3,(H3-,39,44,45,46,47,48,49,50,51,52,53)
InChIKeyDUWZWZJMKCNGSI-UHFFFAOYSA-N
MW833.02 g/mol
LogP5.66
Rot. Bonds19

About 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate

1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate (PubChem CID 121486725) has the molecular formula C37H48N6O10S3 and a molecular weight of 833.02 g/mol. Its IUPAC name is 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate.

Molecular Properties

Compound Name1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
PubChem CID121486725
Molecular FormulaC37H48N6O10S3
Molecular Weight833.02 g/mol
Exact Mass832.26
IUPAC Name1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
SMILESCC1(C)C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCCN=[N+]=[N-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
InChIInChI=1S/C37H48N6O10S3/c1-36(2)29-25-27(55(48,49)50)16-18-31(29)42(22-10-6-9-15-35(44)39-20-11-21-40-41-38)33(36)13-7-5-8-14-34-37(3,4)30-26-28(56(51,52)53)17-19-32(30)43(34)23-12-24-54(45,46)47/h5,7-8,13-14,16-19,25-26H,6,9-12,15,20-24H2,1-4H3,(H3-,39,44,45,46,47,48,49,50,51,52,53)
InChIKeyDUWZWZJMKCNGSI-UHFFFAOYSA-N
XLogP5.66
TPSA250.05 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.02
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The IUPAC name of 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate (CID 121486725) is 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate.
What is the SMILES notation for 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The canonical SMILES for 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate is CC1(C)C(=CC=CC=CC2=[N+](CCCCCC(=O)NCCCN=[N+]=[N-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.
What is the InChIKey of 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate?
The InChIKey is DUWZWZJMKCNGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N6O10S3/c1-36(2)29-25-27(55(48,49)50)16-18-31(29)42(22-10-6-9-15-35(44)39-20-11-21-40-41-38)33(36)13-7-5-8-14-34-37(3,4)30-26-28(56(51,52)53)17-19-32(30)43(34)23-12-24-54(45,46)47/h5,7-8,13-14,16-19,25-26H,6,9-12,15,20-24H2,1-4H3,(H3-,39,44,45,46,47,48,49,50,51,52,53).
What are the key properties of 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate?
1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate has a molecular weight of 833.02 g/mol, XLogP of 5.66, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-azidopropylamino)-6-oxohexyl]-2-[5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate is sourced from PubChem (CID 121486725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).