CID 58084000

C40H52N2O8PS+ — CID 58084000

IUPAC—
SMILES[CH]CCCN1/C(=C\C=C\C=C\C2=[N+](CCCCC)c3ccccc3C2(C)CCCCCC(=O)O)C(C)(C(=C)P(=O)(O)O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C40H51N2O8PS/c1-6-8-18-28-41-34-20-16-15-19-32(34)39(4,26-17-11-14-23-38(43)44)36(41)21-12-10-13-22-37-40(5,30(3)51(45,46)47)33-29-31(52(48,49)50)24-25-35(33)42(37)27-9-7-2/h2,10,12-13,15-16,19-22,24-25,29H,3,6-9,11,14,17-18,23,26-28H2,1,4-5H3,(H3-,43,44,45,46,47,48,49,50)/p+1
InChIKeySKMCZMOXBCWMPV-UHFFFAOYSA-O
MW751.90 g/mol
LogP8.47
Rot. Bonds19

About CID 58084000

CID 58084000 (PubChem CID 58084000) has the molecular formula C40H52N2O8PS+ and a molecular weight of 751.90 g/mol.

Molecular Properties

Compound NameCID 58084000
PubChem CID58084000
Molecular FormulaC40H52N2O8PS+
Molecular Weight751.90 g/mol
Exact Mass751.32
IUPAC Name—
SMILES[CH]CCCN1/C(=C\C=C\C=C\C2=[N+](CCCCC)c3ccccc3C2(C)CCCCCC(=O)O)C(C)(C(=C)P(=O)(O)O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C40H51N2O8PS/c1-6-8-18-28-41-34-20-16-15-19-32(34)39(4,26-17-11-14-23-38(43)44)36(41)21-12-10-13-22-37-40(5,30(3)51(45,46)47)33-29-31(52(48,49)50)24-25-35(33)42(37)27-9-7-2/h2,10,12-13,15-16,19-22,24-25,29H,3,6-9,11,14,17-18,23,26-28H2,1,4-5H3,(H3-,43,44,45,46,47,48,49,50)/p+1
InChIKeySKMCZMOXBCWMPV-UHFFFAOYSA-O
XLogP8.47
TPSA155.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.90
LogP ≤ 58.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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

6-[(2E)-2-[(2E,4E)-5-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
CID 158067341
CID 58083984
CID 58083984
6-[2-[(1E,3E,5E)-5-[1-ethyl-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 90386416
6-[2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 123952892
6-[2-[5-[1-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 76532001
6-[2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-ethoxy-6-oxohexyl)-3-methyl-5-sulfoindol-3-yl]hexanoic acid
CID 72579175
6-[2-[7-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123313211
6-[2-[(1E,3E,5E,7E)-7-[1-ethyl-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-hydroxy-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 135161628
6-[2-[7-[1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123936746
6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123417795
6-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90699822
6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
CID 73223990

Frequently Asked Questions

What is the IUPAC name of CID 58084000?
The IUPAC name of CID 58084000 (CID 58084000) is not available.
What is the SMILES notation for CID 58084000?
The canonical SMILES for CID 58084000 is [CH]CCCN1/C(=C\C=C\C=C\C2=[N+](CCCCC)c3ccccc3C2(C)CCCCCC(=O)O)C(C)(C(=C)P(=O)(O)O)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of CID 58084000?
The InChIKey is SKMCZMOXBCWMPV-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H51N2O8PS/c1-6-8-18-28-41-34-20-16-15-19-32(34)39(4,26-17-11-14-23-38(43)44)36(41)21-12-10-13-22-37-40(5,30(3)51(45,46)47)33-29-31(52(48,49)50)24-25-35(33)42(37)27-9-7-2/h2,10,12-13,15-16,19-22,24-25,29H,3,6-9,11,14,17-18,23,26-28H2,1,4-5H3,(H3-,43,44,45,46,47,48,49,50)/p+1.
What are the key properties of CID 58084000?
CID 58084000 has a molecular weight of 751.90 g/mol, XLogP of 8.47, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58084000 is sourced from PubChem (CID 58084000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).