N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]octanediamide

C26H52N4O2+2 — CID 3145060

IUPACN,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]octanediamide
SMILESC[N+]1(CCNC(=O)CCCCCCC(=O)NCC[N+]2(C)CCCCCC2)CCCCCC1
InChIInChI=1S/C26H50N4O2/c1-29(19-11-5-6-12-20-29)23-17-27-25(31)15-9-3-4-10-16-26(32)28-18-24-30(2)21-13-7-8-14-22-30/h3-24H2,1-2H3/p+2
InChIKeyGVVTYYJPBWHCCK-UHFFFAOYSA-P
MW452.73 g/mol
LogP3.60
Rot. Bonds13

About N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]octanediamide

N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]octanediamide (PubChem CID 3145060) has the molecular formula C26H52N4O2+2 and a molecular weight of 452.73 g/mol. Its IUPAC name is N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]octanediamide.

Molecular Properties

Compound NameN,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]octanediamide
PubChem CID3145060
Molecular FormulaC26H52N4O2+2
Molecular Weight452.73 g/mol
Exact Mass452.41
IUPAC NameN,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]octanediamide
SMILESC[N+]1(CCNC(=O)CCCCCCC(=O)NCC[N+]2(C)CCCCCC2)CCCCCC1
InChIInChI=1S/C26H50N4O2/c1-29(19-11-5-6-12-20-29)23-17-27-25(31)15-9-3-4-10-16-26(32)28-18-24-30(2)21-13-7-8-14-22-30/h3-24H2,1-2H3/p+2
InChIKeyGVVTYYJPBWHCCK-UHFFFAOYSA-P
XLogP3.60
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.73
LogP ≤ 53.60
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_2', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]hexanediamide
CID 3145059
N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]oxamide
CID 3145061
methyl hydrogen sulfate;(E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]octadec-9-enamide
CID 5475250
[4-(hexadecylamino)-4-oxobutyl] 2-(1-methylpyrrolidin-1-ium-1-yl)ethyl hydrogen phosphite
CID 67934868
N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide
CID 3023894
2-cyclohexyl-N-[4-(1-methylpiperidin-1-ium-1-yl)butyl]acetamide
CID 58599059
potassium 10-(1-methylpyrrolidin-1-ium-1-yl)decanoate
CID 171431775
N,N'-dipropyldecanediamide
CID 102239298
1-methyl-1-[16-(1-methylpyrrolidin-1-ium-1-yl)hexadecyl]pyrrolidin-1-ium
CID 10650384
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-[2-[(Z)-octadec-9-enoxy]phenyl]acetamide
CID 162679174
N-[12-(decanoylamino)dodecyl]decanamide
CID 142735988

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]octanediamide?
The IUPAC name of N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]octanediamide (CID 3145060) is N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]octanediamide.
What is the SMILES notation for N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]octanediamide?
The canonical SMILES for N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]octanediamide is C[N+]1(CCNC(=O)CCCCCCC(=O)NCC[N+]2(C)CCCCCC2)CCCCCC1.
What is the InChIKey of N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]octanediamide?
The InChIKey is GVVTYYJPBWHCCK-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H50N4O2/c1-29(19-11-5-6-12-20-29)23-17-27-25(31)15-9-3-4-10-16-26(32)28-18-24-30(2)21-13-7-8-14-22-30/h3-24H2,1-2H3/p+2.
What are the key properties of N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]octanediamide?
N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]octanediamide has a molecular weight of 452.73 g/mol, XLogP of 3.60, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]octanediamide is sourced from PubChem (CID 3145060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).