N-octan-3-yl-1-[16-[4-(octan-3-ylamino)pyridin-1-ium-1-yl]hexadecyl]pyridin-1-ium-4-amine

C42H76N4+2 — CID 57132905

IUPACN-octan-3-yl-1-[16-[4-(octan-3-ylamino)pyridin-1-ium-1-yl]hexadecyl]pyridin-1-ium-4-amine
SMILESCCCCCC(CC)Nc1cc[n+](CCCCCCCCCCCCCCCC[n+]2ccc(NC(CC)CCCCC)cc2)cc1
InChIInChI=1S/C42H74N4/c1-5-9-23-27-39(7-3)43-41-29-35-45(36-30-41)33-25-21-19-17-15-13-11-12-14-16-18-20-22-26-34-46-37-31-42(32-38-46)44-40(8-4)28-24-10-6-2/h29-32,35-40H,5-28,33-34H2,1-4H3/p+2
InChIKeyTUWAJVJCMFZSHD-UHFFFAOYSA-P
MW637.10 g/mol
LogP11.96
Rot. Bonds31

About N-octan-3-yl-1-[16-[4-(octan-3-ylamino)pyridin-1-ium-1-yl]hexadecyl]pyridin-1-ium-4-amine

N-octan-3-yl-1-[16-[4-(octan-3-ylamino)pyridin-1-ium-1-yl]hexadecyl]pyridin-1-ium-4-amine (PubChem CID 57132905) has the molecular formula C42H76N4+2 and a molecular weight of 637.10 g/mol. Its IUPAC name is N-octan-3-yl-1-[16-[4-(octan-3-ylamino)pyridin-1-ium-1-yl]hexadecyl]pyridin-1-ium-4-amine.

Molecular Properties

Compound NameN-octan-3-yl-1-[16-[4-(octan-3-ylamino)pyridin-1-ium-1-yl]hexadecyl]pyridin-1-ium-4-amine
PubChem CID57132905
Molecular FormulaC42H76N4+2
Molecular Weight637.10 g/mol
Exact Mass636.61
IUPAC NameN-octan-3-yl-1-[16-[4-(octan-3-ylamino)pyridin-1-ium-1-yl]hexadecyl]pyridin-1-ium-4-amine
SMILESCCCCCC(CC)Nc1cc[n+](CCCCCCCCCCCCCCCC[n+]2ccc(NC(CC)CCCCC)cc2)cc1
InChIInChI=1S/C42H74N4/c1-5-9-23-27-39(7-3)43-41-29-35-45(36-30-41)33-25-21-19-17-15-13-11-12-14-16-18-20-22-26-34-46-37-31-42(32-38-46)44-40(8-4)28-24-10-6-2/h29-32,35-40H,5-28,33-34H2,1-4H3/p+2
InChIKeyTUWAJVJCMFZSHD-UHFFFAOYSA-P
XLogP11.96
TPSA31.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.10
LogP ≤ 511.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-octan-3-yl-1-[16-[4-(octan-3-ylamino)pyridin-1-ium-1-yl]hexadecyl]pyridin-1-ium-4-amine with MolForge

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Launch Full Analysis

Related Compounds

N-undecan-3-ylaniline
CID 171755615
4-fluoro-N-octan-3-ylaniline
CID 150524995
N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine
CID 3049376
N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine
CID 3049393
N-tridecan-6-ylaniline
CID 151143089
4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride
CID 11804430
N-(2-ethylhexyl)-1-[8-[4-(2-ethylhexylamino)pyridin-1-ium-1-yl]octyl]pyridin-1-ium-4-amine dibromide
CID 3049392
1-tetradecyl-4-[1-[4-[4-(1-tetradecylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]butyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102224171
1-hexyl-4-nonan-5-ylpyridin-1-ium
CID 71367879
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-dodecyl-4-(1-dodecylpyridin-1-ium-4-yl)pyridin-1-ium bromide
CID 54607465
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251

Frequently Asked Questions

What is the IUPAC name of N-octan-3-yl-1-[16-[4-(octan-3-ylamino)pyridin-1-ium-1-yl]hexadecyl]pyridin-1-ium-4-amine?
The IUPAC name of N-octan-3-yl-1-[16-[4-(octan-3-ylamino)pyridin-1-ium-1-yl]hexadecyl]pyridin-1-ium-4-amine (CID 57132905) is N-octan-3-yl-1-[16-[4-(octan-3-ylamino)pyridin-1-ium-1-yl]hexadecyl]pyridin-1-ium-4-amine.
What is the SMILES notation for N-octan-3-yl-1-[16-[4-(octan-3-ylamino)pyridin-1-ium-1-yl]hexadecyl]pyridin-1-ium-4-amine?
The canonical SMILES for N-octan-3-yl-1-[16-[4-(octan-3-ylamino)pyridin-1-ium-1-yl]hexadecyl]pyridin-1-ium-4-amine is CCCCCC(CC)Nc1cc[n+](CCCCCCCCCCCCCCCC[n+]2ccc(NC(CC)CCCCC)cc2)cc1.
What is the InChIKey of N-octan-3-yl-1-[16-[4-(octan-3-ylamino)pyridin-1-ium-1-yl]hexadecyl]pyridin-1-ium-4-amine?
The InChIKey is TUWAJVJCMFZSHD-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H74N4/c1-5-9-23-27-39(7-3)43-41-29-35-45(36-30-41)33-25-21-19-17-15-13-11-12-14-16-18-20-22-26-34-46-37-31-42(32-38-46)44-40(8-4)28-24-10-6-2/h29-32,35-40H,5-28,33-34H2,1-4H3/p+2.
What are the key properties of N-octan-3-yl-1-[16-[4-(octan-3-ylamino)pyridin-1-ium-1-yl]hexadecyl]pyridin-1-ium-4-amine?
N-octan-3-yl-1-[16-[4-(octan-3-ylamino)pyridin-1-ium-1-yl]hexadecyl]pyridin-1-ium-4-amine has a molecular weight of 637.10 g/mol, XLogP of 11.96, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-octan-3-yl-1-[16-[4-(octan-3-ylamino)pyridin-1-ium-1-yl]hexadecyl]pyridin-1-ium-4-amine is sourced from PubChem (CID 57132905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).