tert-butyl N-[6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]carbamate chloride

C37H49ClN4O3 — CID 171028806

About tert-butyl N-[6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]carbamate chloride

tert-butyl N-[6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]carbamate chloride (PubChem CID 171028806) has the molecular formula C37H49ClN4O3 and a molecular weight of 633.28 g/mol. Its IUPAC name is tert-butyl N-[6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]carbamate chloride.

Molecular Properties

• Compound Name: tert-butyl N-[6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]carbamate chloride
• PubChem CID: 171028806
• Molecular Formula: C37H49ClN4O3
• Molecular Weight: 633.28 g/mol
• Exact Mass: 632.35
• IUPAC Name: tert-butyl N-[6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]carbamate chloride
• SMILES: C[N+]1=C(/C=C\C=C\C=C2\N(CCCCCC(=O)NNC(=O)OC(C)(C)C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-]
• InChI: InChI=1S/C37H48N4O3.ClH/c1-35(2,3)44-34(43)39-38-33(42)25-13-10-18-26-41-30-22-17-15-20-28(30)37(6,7)32(41)24-12-9-11-23-31-36(4,5)27-19-14-16-21-29(27)40(31)8;/h9,11-12,14-17,19-24H,10,13,18,25-26H2,1-8H3,(H-,38,39,42,43);1H
• InChIKey: XWIFMTLJOJRITF-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 73.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.28
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]carbamate chloride?

The IUPAC name of tert-butyl N-[6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]carbamate chloride (CID 171028806) is tert-butyl N-[6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]carbamate chloride.

What is the SMILES notation for tert-butyl N-[6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]carbamate chloride?

The canonical SMILES for tert-butyl N-[6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]carbamate chloride is C[N+]1=C(/C=C\C=C\C=C2\N(CCCCCC(=O)NNC(=O)OC(C)(C)C)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Cl-].

What is the InChIKey of tert-butyl N-[6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]carbamate chloride?

The InChIKey is XWIFMTLJOJRITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N4O3.ClH/c1-35(2,3)44-34(43)39-38-33(42)25-13-10-18-26-41-30-22-17-15-20-28(30)37(6,7)32(41)24-12-9-11-23-31-36(4,5)27-19-14-16-21-29(27)40(31)8;/h9,11-12,14-17,19-24H,10,13,18,25-26H2,1-8H3,(H-,38,39,42,43);1H.

What are the key properties of tert-butyl N-[6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]carbamate chloride?

tert-butyl N-[6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]carbamate chloride has a molecular weight of 633.28 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[(2E)-3,3-dimethyl-2-[(2E,4Z)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]carbamate chloride is sourced from PubChem (CID 171028806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).