1-[2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]-3-sulfopropanoyl]piperidine-4-carboxylic acid

C45H59N4O18S5+ — CID 46869583

About 1-[2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]-3-sulfopropanoyl]piperidine-4-carboxylic acid

1-[2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]-3-sulfopropanoyl]piperidine-4-carboxylic acid (PubChem CID 46869583) has the molecular formula C45H59N4O18S5+ and a molecular weight of 1104.31 g/mol. Its IUPAC name is 1-[2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]-3-sulfopropanoyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]-3-sulfopropanoyl]piperidine-4-carboxylic acid
• PubChem CID: 46869583
• Molecular Formula: C45H59N4O18S5+
• Molecular Weight: 1104.31 g/mol
• Exact Mass: 1103.24
• IUPAC Name: 1-[2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]-3-sulfopropanoyl]piperidine-4-carboxylic acid
• SMILES: CC1(C)C(/C=C/C2=C(NC(CS(=O)(=O)O)C(=O)N3CCC(C(=O)O)CC3)/C(=C/C=C3\N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C45H58N4O18S5/c1-44(2)34-26-32(71(62,63)64)12-14-37(34)48(20-6-24-68(53,54)55)39(44)16-10-29-8-5-9-30(41(29)46-36(28-70(59,60)61)42(50)47-22-18-31(19-23-47)43(51)52)11-17-40-45(3,4)35-27-33(72(65,66)67)13-15-38(35)49(40)21-7-25-69(56,57)58/h10-17,26-27,31,36H,5-9,18-25,28H2,1-4H3,(H6,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67)/p+1/b29-10+,39-16-
• InChIKey: RRYYOQQEYFEXLX-JGANMSRLSA-O
• XLogP: 3.88
• TPSA: 347.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.31
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]-3-sulfopropanoyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]-3-sulfopropanoyl]piperidine-4-carboxylic acid (CID 46869583) is 1-[2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]-3-sulfopropanoyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]-3-sulfopropanoyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]-3-sulfopropanoyl]piperidine-4-carboxylic acid is CC1(C)C(/C=C/C2=C(NC(CS(=O)(=O)O)C(=O)N3CCC(C(=O)O)CC3)/C(=C/C=C3\N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 1-[2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]-3-sulfopropanoyl]piperidine-4-carboxylic acid?

The InChIKey is RRYYOQQEYFEXLX-JGANMSRLSA-O. The full InChI is InChI=1S/C45H58N4O18S5/c1-44(2)34-26-32(71(62,63)64)12-14-37(34)48(20-6-24-68(53,54)55)39(44)16-10-29-8-5-9-30(41(29)46-36(28-70(59,60)61)42(50)47-22-18-31(19-23-47)43(51)52)11-17-40-45(3,4)35-27-33(72(65,66)67)13-15-38(35)49(40)21-7-25-69(56,57)58/h10-17,26-27,31,36H,5-9,18-25,28H2,1-4H3,(H6,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67)/p+1/b29-10+,39-16-.

What are the key properties of 1-[2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]-3-sulfopropanoyl]piperidine-4-carboxylic acid?

1-[2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]-3-sulfopropanoyl]piperidine-4-carboxylic acid has a molecular weight of 1104.31 g/mol, XLogP of 3.88, 19 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(6E)-2-[(E)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]ethenyl]-6-[(2Z)-2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]amino]-3-sulfopropanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 46869583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).