6-[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-phosphonoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid

C35H47N2O10P2+ — CID 73226074

IUPAC6-[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-phosphonoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid
SMILESCC1(C)C(=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(P(=O)(O)O)cc3C2(C)C)N(CCCCCC(=O)O)c2ccc(P(=O)(O)O)cc21
InChIInChI=1S/C35H46N2O10P2/c1-34(2)26-22-24(48(42,43)44)16-18-28(26)36(20-9-5-7-14-32(38)39)30(34)12-11-13-31-35(3,4)27-23-25(49(45,46)47)17-19-29(27)37(31)21-10-6-8-15-33(40)41/h11-13,16-19,22-23H,5-10,14-15,20-21H2,1-4H3,(H5-,38,39,40,41,42,43,44,45,46,47)/p+1
InChIKeyXIBMFKFYRUICBW-UHFFFAOYSA-O
MW717.71 g/mol
LogP5.20
Rot. Bonds16

About 6-[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-phosphonoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid

6-[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-phosphonoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid (PubChem CID 73226074) has the molecular formula C35H47N2O10P2+ and a molecular weight of 717.71 g/mol. Its IUPAC name is 6-[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-phosphonoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-phosphonoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid
PubChem CID73226074
Molecular FormulaC35H47N2O10P2+
Molecular Weight717.71 g/mol
Exact Mass717.27
IUPAC Name6-[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-phosphonoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid
SMILESCC1(C)C(=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(P(=O)(O)O)cc3C2(C)C)N(CCCCCC(=O)O)c2ccc(P(=O)(O)O)cc21
InChIInChI=1S/C35H46N2O10P2/c1-34(2)26-22-24(48(42,43)44)16-18-28(26)36(20-9-5-7-14-32(38)39)30(34)12-11-13-31-35(3,4)27-23-25(49(45,46)47)17-19-29(27)37(31)21-10-6-8-15-33(40)41/h11-13,16-19,22-23H,5-10,14-15,20-21H2,1-4H3,(H5-,38,39,40,41,42,43,44,45,46,47)/p+1
InChIKeyXIBMFKFYRUICBW-UHFFFAOYSA-O
XLogP5.20
TPSA195.91 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.71
LogP ≤ 55.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 175117514
6-[2-[(E,3E)-3-[1-(2-methoxyethyl)-5-methoxysulfonyl-3,3-dimethylindol-2-ylidene]prop-1-enyl]-5-methoxysulfonyl-3,3-dimethylindol-1-ium-1-yl]hexanoic acid
CID 123149162
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
6-[2-[(3E)-4-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]buta-1,3-dienylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid
CID 101449545
3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 171902143
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
6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 171361435
6-[(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 129303793
6-[2-[3-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 123626197
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
[(2E)-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindol-5-yl]phosphonic acid
CID 54761559
1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]-2-chloropenta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate
CID 4520054

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-phosphonoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid?
The IUPAC name of 6-[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-phosphonoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid (CID 73226074) is 6-[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-phosphonoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-phosphonoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid?
The canonical SMILES for 6-[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-phosphonoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid is CC1(C)C(=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(P(=O)(O)O)cc3C2(C)C)N(CCCCCC(=O)O)c2ccc(P(=O)(O)O)cc21.
What is the InChIKey of 6-[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-phosphonoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid?
The InChIKey is XIBMFKFYRUICBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H46N2O10P2/c1-34(2)26-22-24(48(42,43)44)16-18-28(26)36(20-9-5-7-14-32(38)39)30(34)12-11-13-31-35(3,4)27-23-25(49(45,46)47)17-19-29(27)37(31)21-10-6-8-15-33(40)41/h11-13,16-19,22-23H,5-10,14-15,20-21H2,1-4H3,(H5-,38,39,40,41,42,43,44,45,46,47)/p+1.
What are the key properties of 6-[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-phosphonoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid?
6-[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-phosphonoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid has a molecular weight of 717.71 g/mol, XLogP of 5.20, 16 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[1-(5-carboxypentyl)-3,3-dimethyl-5-phosphonoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-5-phosphonoindol-1-yl]hexanoic acid is sourced from PubChem (CID 73226074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).