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

C78H150N8+2 — CID 160679501

IUPACmethane;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
SMILESC.C.C.C.C.C.CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.CCCCCCCCNc1cc[n+](CCCCCCCCCC[n+]2ccc(NCCCCCCCC)cc2)cc1
InChIInChI=1S/2C36H62N4.6CH4/c2*1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;;;;;;/h2*23-26,31-34H,3-22,27-30H2,1-2H3;6*1H4/p+2
InChIKeyHWGHQMDPYLMJEX-UHFFFAOYSA-P
MW1200.11 g/mol
LogP23.08
Rot. Bonds52

About 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

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 (PubChem CID 160679501) has the molecular formula C78H150N8+2 and a molecular weight of 1200.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethane;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
PubChem CID160679501
Molecular FormulaC78H150N8+2
Molecular Weight1200.11 g/mol
Exact Mass1199.20
IUPAC Namemethane;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
SMILESC.C.C.C.C.C.CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.CCCCCCCCNc1cc[n+](CCCCCCCCCC[n+]2ccc(NCCCCCCCC)cc2)cc1
InChIInChI=1S/2C36H62N4.6CH4/c2*1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;;;;;;/h2*23-26,31-34H,3-22,27-30H2,1-2H3;6*1H4/p+2
InChIKeyHWGHQMDPYLMJEX-UHFFFAOYSA-P
XLogP23.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001200.11
LogP ≤ 523.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N,1-di(nonyl)pyridin-4-imine
CID 14198651
N-decyl-1-[12-(4-decylimino-1-pyridinyl)dodecyl]pyridin-4-imine
CID 13408540
N-heptyl-1-[4-(4-heptylimino-1-pyridinyl)butyl]pyridin-4-imine
CID 13408472
N-octyl-1-[10-(4-octylimino-1-pyridinyl)decyl]pyridin-4-imine dichloride
CID 170923435
N-heptyl-1-[12-[4-(heptylamino)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-amine
CID 3049376
1-icosyl-3-nonadecylimidazol-3-ium
CID 146315901
1-tetradecyl-3-[6-(3-tetradecylimidazol-3-ium-1-yl)hexyl]imidazol-1-ium
CID 102416106
1-pentyl-3-tridecylimidazol-1-ium
CID 87806959
1-octadecyl-3-undecylimidazol-3-ium
CID 87896154
1-docosyl-3-octadecylimidazol-1-ium
CID 102417147
1-hexadecyl-3-tridecylimidazol-3-ium
CID 87897288
1-dodecyl-3-undecylimidazol-3-ium
CID 87811099

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.C.C.C.C.CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1.CCCCCCCCNc1cc[n+](CCCCCCCCCC[n+]2ccc(NCCCCCCCC)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is HWGHQMDPYLMJEX-UHFFFAOYSA-P. The full InChI is InChI=1S/2C36H62N4.6CH4/c2*1-3-5-7-9-15-19-27-37-35-23-31-39(32-24-35)29-21-17-13-11-12-14-18-22-30-40-33-25-36(26-34-40)38-28-20-16-10-8-6-4-2;;;;;;/h2*23-26,31-34H,3-22,27-30H2,1-2H3;6*1H4/p+2.
What are the key properties of 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?
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 has a molecular weight of 1200.11 g/mol, XLogP of 23.08, 52 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160679501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).