1-[6-(azidomethoxy)hexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole

C31H40N5O+ — CID 123276364

About 1-[6-(azidomethoxy)hexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole

1-[6-(azidomethoxy)hexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole (PubChem CID 123276364) has the molecular formula C31H40N5O+ and a molecular weight of 498.70 g/mol. Its IUPAC name is 1-[6-(azidomethoxy)hexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole.

Molecular Properties

• Compound Name: 1-[6-(azidomethoxy)hexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
• PubChem CID: 123276364
• Molecular Formula: C31H40N5O+
• Molecular Weight: 498.70 g/mol
• Exact Mass: 498.32
• IUPAC Name: 1-[6-(azidomethoxy)hexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole
• SMILES: C[N+]1=C(C=CC=C2N(CCCCCCOCN=[N+]=[N-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C31H40N5O/c1-30(2)24-15-8-10-17-26(24)35(5)28(30)19-14-20-29-31(3,4)25-16-9-11-18-27(25)36(29)21-12-6-7-13-22-37-23-33-34-32/h8-11,14-20H,6-7,12-13,21-23H2,1-5H3/q+1
• InChIKey: CICMPPLDPZBJPP-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 64.24 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.70
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(azidomethoxy)hexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

The IUPAC name of 1-[6-(azidomethoxy)hexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole (CID 123276364) is 1-[6-(azidomethoxy)hexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole.

What is the SMILES notation for 1-[6-(azidomethoxy)hexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

The canonical SMILES for 1-[6-(azidomethoxy)hexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole is C[N+]1=C(C=CC=C2N(CCCCCCOCN=[N+]=[N-])c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 1-[6-(azidomethoxy)hexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

The InChIKey is CICMPPLDPZBJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N5O/c1-30(2)24-15-8-10-17-26(24)35(5)28(30)19-14-20-29-31(3,4)25-16-9-11-18-27(25)36(29)21-12-6-7-13-22-37-23-33-34-32/h8-11,14-20H,6-7,12-13,21-23H2,1-5H3/q+1.

What are the key properties of 1-[6-(azidomethoxy)hexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole?

1-[6-(azidomethoxy)hexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole has a molecular weight of 498.70 g/mol, XLogP of 7.78, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(azidomethoxy)hexyl]-3,3-dimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indole is sourced from PubChem (CID 123276364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).