9-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene

C28H30N3+ — CID 158187633

About 9-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene

9-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene (PubChem CID 158187633) has the molecular formula C28H30N3+ and a molecular weight of 408.57 g/mol. Its IUPAC name is 9-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene.

Molecular Properties

• Compound Name: 9-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene
• PubChem CID: 158187633
• Molecular Formula: C28H30N3+
• Molecular Weight: 408.57 g/mol
• Exact Mass: 408.24
• IUPAC Name: 9-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene
• SMILES: Cc1c(-c2cc(CC3CCCCC3)cc[n+]2C)c2c(c3ccccc13)-n1ccnc1C2
• InChI: InChI=1S/C28H30N3/c1-19-22-10-6-7-11-23(22)28-24(18-26-29-13-15-31(26)28)27(19)25-17-21(12-14-30(25)2)16-20-8-4-3-5-9-20/h6-7,10-15,17,20H,3-5,8-9,16,18H2,1-2H3/q+1
• InChIKey: KLUYCKUXYOWHHY-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 21.70 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.57
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene?

The IUPAC name of 9-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene (CID 158187633) is 9-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene.

What is the SMILES notation for 9-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene?

The canonical SMILES for 9-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene is Cc1c(-c2cc(CC3CCCCC3)cc[n+]2C)c2c(c3ccccc13)-n1ccnc1C2.

What is the InChIKey of 9-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene?

The InChIKey is KLUYCKUXYOWHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N3/c1-19-22-10-6-7-11-23(22)28-24(18-26-29-13-15-31(26)28)27(19)25-17-21(12-14-30(25)2)16-20-8-4-3-5-9-20/h6-7,10-15,17,20H,3-5,8-9,16,18H2,1-2H3/q+1.

What are the key properties of 9-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene?

9-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene has a molecular weight of 408.57 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(cyclohexylmethyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-13,16-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2,4,6,8,12,14-heptaene is sourced from PubChem (CID 158187633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).