(2E)-1-[6-[[3-(1-adamantylamino)-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid

C45H59N4O8S2+ — CID 156687043

About (2E)-1-[6-[[3-(1-adamantylamino)-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid

(2E)-1-[6-[[3-(1-adamantylamino)-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid (PubChem CID 156687043) has the molecular formula C45H59N4O8S2+ and a molecular weight of 848.12 g/mol. Its IUPAC name is (2E)-1-[6-[[3-(1-adamantylamino)-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-1-[6-[[3-(1-adamantylamino)-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid
• PubChem CID: 156687043
• Molecular Formula: C45H59N4O8S2+
• Molecular Weight: 848.12 g/mol
• Exact Mass: 847.38
• IUPAC Name: (2E)-1-[6-[[3-(1-adamantylamino)-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid
• SMILES: C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCC(=O)NC34CC5CC(CC(C5)C3)C4)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C45H58N4O8S2/c1-43(2)35-25-33(58(52,53)54)15-17-37(35)48(5)39(43)12-8-6-9-13-40-44(3,4)36-26-34(59(55,56)57)16-18-38(36)49(40)21-11-7-10-14-41(50)46-20-19-42(51)47-45-27-30-22-31(28-45)24-32(23-30)29-45/h6,8-9,12-13,15-18,25-26,30-32H,7,10-11,14,19-24,27-29H2,1-5H3,(H3-,46,47,50,51,52,53,54,55,56,57)/p+1
• InChIKey: VBOLZFKNKURFFM-UHFFFAOYSA-O
• XLogP: 7.13
• TPSA: 173.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.12
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (2E)-1-[6-[[3-(1-adamantylamino)-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid?

The IUPAC name of (2E)-1-[6-[[3-(1-adamantylamino)-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid (CID 156687043) is (2E)-1-[6-[[3-(1-adamantylamino)-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid.

What is the SMILES notation for (2E)-1-[6-[[3-(1-adamantylamino)-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid?

The canonical SMILES for (2E)-1-[6-[[3-(1-adamantylamino)-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid is C[N+]1=C(/C=C/C=C/C=C2/N(CCCCCC(=O)NCCC(=O)NC34CC5CC(CC(C5)C3)C4)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2E)-1-[6-[[3-(1-adamantylamino)-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid?

The InChIKey is VBOLZFKNKURFFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H58N4O8S2/c1-43(2)35-25-33(58(52,53)54)15-17-37(35)48(5)39(43)12-8-6-9-13-40-44(3,4)36-26-34(59(55,56)57)16-18-38(36)49(40)21-11-7-10-14-41(50)46-20-19-42(51)47-45-27-30-22-31(28-45)24-32(23-30)29-45/h6,8-9,12-13,15-18,25-26,30-32H,7,10-11,14,19-24,27-29H2,1-5H3,(H3-,46,47,50,51,52,53,54,55,56,57)/p+1.

What are the key properties of (2E)-1-[6-[[3-(1-adamantylamino)-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid?

(2E)-1-[6-[[3-(1-adamantylamino)-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid has a molecular weight of 848.12 g/mol, XLogP of 7.13, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-1-[6-[[3-(1-adamantylamino)-3-oxopropyl]amino]-6-oxohexyl]-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonic acid is sourced from PubChem (CID 156687043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).