6-[2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine

C34H31N3+2 — CID 123227697

About 6-[2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine

6-[2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine (PubChem CID 123227697) has the molecular formula C34H31N3+2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 6-[2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine.

Molecular Properties

• Compound Name: 6-[2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine
• PubChem CID: 123227697
• Molecular Formula: C34H31N3+2
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.25
• IUPAC Name: 6-[2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine
• SMILES: CN(C)c1ccc2cc(C=Cc3cc[n+]4c(c3)-c3c(ccc5c3-c3cccc[n+]3CC5)CC4)ccc2c1
• InChI: InChI=1S/C34H31N3/c1-35(2)30-13-12-28-21-24(8-9-29(28)23-30)6-7-25-14-18-37-20-16-27-11-10-26-15-19-36-17-4-3-5-31(36)33(26)34(27)32(37)22-25/h3-14,17-18,21-23H,15-16,19-20H2,1-2H3/q+2
• InChIKey: GAJTYHPPPCPTPR-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 11.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine?

The IUPAC name of 6-[2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine (CID 123227697) is 6-[2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine.

What is the SMILES notation for 6-[2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine?

The canonical SMILES for 6-[2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine is CN(C)c1ccc2cc(C=Cc3cc[n+]4c(c3)-c3c(ccc5c3-c3cccc[n+]3CC5)CC4)ccc2c1.

What is the InChIKey of 6-[2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine?

The InChIKey is GAJTYHPPPCPTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3/c1-35(2)30-13-12-28-21-24(8-9-29(28)23-30)6-7-25-14-18-37-20-16-27-11-10-26-15-19-36-17-4-3-5-31(36)33(26)34(27)32(37)22-25/h3-14,17-18,21-23H,15-16,19-20H2,1-2H3/q+2.

What are the key properties of 6-[2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine?

6-[2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine has a molecular weight of 481.64 g/mol, XLogP of 6.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaen-5-yl)ethenyl]-N,N-dimethylnaphthalen-2-amine is sourced from PubChem (CID 123227697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).