CID 58518994

C46H54N3O9S2+ — CID 58518994

IUPAC—
SMILES[CH]CCC[N+]1=C(/C=C/C(=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)CCC(=O)Nc2ccc(C(=O)O)cc2)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C46H53N3O9S2/c1-7-8-27-48-39-23-15-32(2)30-37(39)45(3,4)42(48)25-16-33(17-26-43(50)47-35-20-18-34(19-21-35)44(51)52)13-9-10-14-41-46(5,6)38-31-36(60(56,57)58)22-24-40(38)49(41)28-11-12-29-59(53,54)55/h1,9-10,13-16,18-25,30-31H,7-8,11-12,17,26-29H2,2-6H3,(H3-,47,50,51,52,53,54,55,56,57,58)/p+1
InChIKeyDSXDRSWYLUIAEA-UHFFFAOYSA-O
MW857.08 g/mol
LogP8.61
Rot. Bonds18

About CID 58518994

CID 58518994 (PubChem CID 58518994) has the molecular formula C46H54N3O9S2+ and a molecular weight of 857.08 g/mol.

Molecular Properties

Compound NameCID 58518994
PubChem CID58518994
Molecular FormulaC46H54N3O9S2+
Molecular Weight857.08 g/mol
Exact Mass856.33
IUPAC Name—
SMILES[CH]CCC[N+]1=C(/C=C/C(=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)CCC(=O)Nc2ccc(C(=O)O)cc2)C(C)(C)c2cc(C)ccc21
InChIInChI=1S/C46H53N3O9S2/c1-7-8-27-48-39-23-15-32(2)30-37(39)45(3,4)42(48)25-16-33(17-26-43(50)47-35-20-18-34(19-21-35)44(51)52)13-9-10-14-41-46(5,6)38-31-36(60(56,57)58)22-24-40(38)49(41)28-11-12-29-59(53,54)55/h1,9-10,13-16,18-25,30-31H,7-8,11-12,17,26-29H2,2-6H3,(H3-,47,50,51,52,53,54,55,56,57,58)/p+1
InChIKeyDSXDRSWYLUIAEA-UHFFFAOYSA-O
XLogP8.61
TPSA181.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.08
LogP ≤ 58.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-6-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hex-4-enoyl]amino]benzoic acid
CID 76810355
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
1-(5-carboxypentyl)-2-[(1E,3E,5Z)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137239707
9-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-1-ium-2-yl]-6-[3-[3,3-dimethyl-5-sulfo-1-(2-sulfoethyl)indol-2-ylidene]prop-1-enyl]nona-6,8-dienoic acid
CID 91051718
2-[3-bromo-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
CID 90752247
6-[3,3-dimethyl-5-sulfo-2-[(E,3E)-3-[3,3,5-trimethyl-1-[5-oxo-5-(2-sulfopropylamino)pentyl]indol-2-ylidene]prop-1-enyl]indol-1-ium-1-yl]hexanoic acid
CID 159288319
(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[6-oxo-6-(prop-2-ynylamino)hexyl]indole-5-sulfonic acid
CID 167996518
2-[3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 58195778
6-[(2E)-3,3-dimethyl-5-sulfo-2-[(E)-3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]hexanoic acid
CID 87413422
3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate
CID 160745859
6-[2-[2-[3-[2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]-2-methylcyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 159790448
4-[[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]methyl]benzoic acid
CID 177490381

Frequently Asked Questions

What is the IUPAC name of CID 58518994?
The IUPAC name of CID 58518994 (CID 58518994) is not available.
What is the SMILES notation for CID 58518994?
The canonical SMILES for CID 58518994 is [CH]CCC[N+]1=C(/C=C/C(=C/C=C/C=C2/N(CCCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)CCC(=O)Nc2ccc(C(=O)O)cc2)C(C)(C)c2cc(C)ccc21.
What is the InChIKey of CID 58518994?
The InChIKey is DSXDRSWYLUIAEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H53N3O9S2/c1-7-8-27-48-39-23-15-32(2)30-37(39)45(3,4)42(48)25-16-33(17-26-43(50)47-35-20-18-34(19-21-35)44(51)52)13-9-10-14-41-46(5,6)38-31-36(60(56,57)58)22-24-40(38)49(41)28-11-12-29-59(53,54)55/h1,9-10,13-16,18-25,30-31H,7-8,11-12,17,26-29H2,2-6H3,(H3-,47,50,51,52,53,54,55,56,57,58)/p+1.
What are the key properties of CID 58518994?
CID 58518994 has a molecular weight of 857.08 g/mol, XLogP of 8.61, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58518994 is sourced from PubChem (CID 58518994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).