16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene

C43H42N2+2 — CID 123266787

IUPAC16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene
SMILESCCCCc1ccc2c3[n+](ccc2c1)C1(CC)C=C(c2ccc4ccccc4c2-c2cccc[n+]2C)C1(CC)c1ccccc1-3
InChIInChI=1S/C43H42N2/c1-5-8-15-30-21-23-34-32(28-30)25-27-45-41(34)36-18-11-12-19-37(36)43(7-3)38(29-42(43,45)6-2)35-24-22-31-16-9-10-17-33(31)40(35)39-20-13-14-26-44(39)4/h9-14,16-29H,5-8,15H2,1-4H3/q+2
InChIKeyNLQKAJRRJDBQOU-UHFFFAOYSA-N
MW586.82 g/mol
LogP9.65
Rot. Bonds7

About 16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene

16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene (PubChem CID 123266787) has the molecular formula C43H42N2+2 and a molecular weight of 586.82 g/mol. Its IUPAC name is 16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene.

Molecular Properties

Compound Name16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene
PubChem CID123266787
Molecular FormulaC43H42N2+2
Molecular Weight586.82 g/mol
Exact Mass586.33
IUPAC Name16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene
SMILESCCCCc1ccc2c3[n+](ccc2c1)C1(CC)C=C(c2ccc4ccccc4c2-c2cccc[n+]2C)C1(CC)c1ccccc1-3
InChIInChI=1S/C43H42N2/c1-5-8-15-30-21-23-34-32(28-30)25-27-45-41(34)36-18-11-12-19-37(36)43(7-3)38(29-42(43,45)6-2)35-24-22-31-16-9-10-17-33(31)40(35)39-20-13-14-26-44(39)4/h9-14,16-29H,5-8,15H2,1-4H3/q+2
InChIKeyNLQKAJRRJDBQOU-UHFFFAOYSA-N
XLogP9.65
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene with MolForge

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Related Compounds

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CID 58986761
3-butyl-8-[2-[3-tert-butyl-5-(1-methylpyridin-1-ium-2-yl)pyrazol-1-yl]ethyl]-9,9-diethyl-8H-isoquinolino[2,1-c]quinazolin-7-ium
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Frequently Asked Questions

What is the IUPAC name of 16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene?
The IUPAC name of 16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene (CID 123266787) is 16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene.
What is the SMILES notation for 16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene?
The canonical SMILES for 16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene is CCCCc1ccc2c3[n+](ccc2c1)C1(CC)C=C(c2ccc4ccccc4c2-c2cccc[n+]2C)C1(CC)c1ccccc1-3.
What is the InChIKey of 16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene?
The InChIKey is NLQKAJRRJDBQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N2/c1-5-8-15-30-21-23-34-32(28-30)25-27-45-41(34)36-18-11-12-19-37(36)43(7-3)38(29-42(43,45)6-2)35-24-22-31-16-9-10-17-33(31)40(35)39-20-13-14-26-44(39)4/h9-14,16-29H,5-8,15H2,1-4H3/q+2.
What are the key properties of 16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene?
16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene has a molecular weight of 586.82 g/mol, XLogP of 9.65, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 16-butyl-2,5-diethyl-4-[1-(1-methylpyridin-1-ium-2-yl)naphthalen-2-yl]-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13(18),14,16,19-nonaene is sourced from PubChem (CID 123266787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).