N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine

C36H64N4+2 — CID 3049376

IUPACN-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine
SMILESCCCCCCCNc1cc[n+](CCCCCCCCCCCC[n+]2ccc(NCCCCCCC)cc2)cc1
InChIInChI=1S/C36H62N4/c1-3-5-7-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-9-10-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-8-6-4-2/h23-26,31-34H,3-22,27-30H2,1-2H3/p+2
InChIKeyUMNNQTIHZOCHTM-UHFFFAOYSA-P
MW552.94 g/mol
LogP9.63
Rot. Bonds27

About N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine

N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine (PubChem CID 3049376) has the molecular formula C36H64N4+2 and a molecular weight of 552.94 g/mol. Its IUPAC name is N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine.

Molecular Properties

Compound NameN-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine
PubChem CID3049376
Molecular FormulaC36H64N4+2
Molecular Weight552.94 g/mol
Exact Mass552.51
IUPAC NameN-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine
SMILESCCCCCCCNc1cc[n+](CCCCCCCCCCCC[n+]2ccc(NCCCCCCC)cc2)cc1
InChIInChI=1S/C36H62N4/c1-3-5-7-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-9-10-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-8-6-4-2/h23-26,31-34H,3-22,27-30H2,1-2H3/p+2
InChIKeyUMNNQTIHZOCHTM-UHFFFAOYSA-P
XLogP9.63
TPSA31.82 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.94
LogP ≤ 59.63
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'}

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Related Compounds

methane;N-octyl-1-[10-[4-(octylamino)pyridin-1-ium-1-yl]decyl]pyridin-1-ium-4-amine;N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine
CID 160679501
N-nonadecylaniline
CID 54509054
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-(10-chlorodecyl)-N-octylpyridin-1-ium-3-amine chloride
CID 169435543
1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium
CID 132541159
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587
4-fluoro-N-heptylaniline
CID 43129312
N-heptylaniline;hydrate
CID 174886464
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
1-octadecyl-4-octylpyridin-1-ium
CID 69390260

Frequently Asked Questions

What is the IUPAC name of N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine?
The IUPAC name of N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine (CID 3049376) is N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine.
What is the SMILES notation for N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine?
The canonical SMILES for N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine is CCCCCCCNc1cc[n+](CCCCCCCCCCCC[n+]2ccc(NCCCCCCC)cc2)cc1.
What is the InChIKey of N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine?
The InChIKey is UMNNQTIHZOCHTM-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H62N4/c1-3-5-7-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-9-10-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-8-6-4-2/h23-26,31-34H,3-22,27-30H2,1-2H3/p+2.
What are the key properties of N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine?
N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine has a molecular weight of 552.94 g/mol, XLogP of 9.63, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine is sourced from PubChem (CID 3049376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).