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

C24H48N4O2+2 — CID 3145059

IUPACN,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]hexanediamide
SMILESC[N+]1(CCNC(=O)CCCCC(=O)NCC[N+]2(C)CCCCCC2)CCCCCC1
InChIInChI=1S/C24H46N4O2/c1-27(17-9-3-4-10-18-27)21-15-25-23(29)13-7-8-14-24(30)26-16-22-28(2)19-11-5-6-12-20-28/h3-22H2,1-2H3/p+2
InChIKeyYESKTBXMKYYDOH-UHFFFAOYSA-P
MW424.67 g/mol
LogP2.82
Rot. Bonds11

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

N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]hexanediamide (PubChem CID 3145059) has the molecular formula C24H48N4O2+2 and a molecular weight of 424.67 g/mol. Its IUPAC name is N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]hexanediamide
PubChem CID3145059
Molecular FormulaC24H48N4O2+2
Molecular Weight424.67 g/mol
Exact Mass424.38
IUPAC NameN,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]hexanediamide
SMILESC[N+]1(CCNC(=O)CCCCC(=O)NCC[N+]2(C)CCCCCC2)CCCCCC1
InChIInChI=1S/C24H46N4O2/c1-27(17-9-3-4-10-18-27)21-15-25-23(29)13-7-8-14-24(30)26-16-22-28(2)19-11-5-6-12-20-28/h3-22H2,1-2H3/p+2
InChIKeyYESKTBXMKYYDOH-UHFFFAOYSA-P
XLogP2.82
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.67
LogP ≤ 52.82
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]octanediamide
CID 3145060
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
2-cyclohexyl-N-[4-(1-methylpiperidin-1-ium-1-yl)butyl]acetamide
CID 58599059
N-[3-(4-methylmorpholin-4-ium-4-yl)propyl]octadecanamide
CID 3023894
potassium 10-(1-methylpyrrolidin-1-ium-1-yl)decanoate
CID 171431775
N,N'-dipropyldecanediamide
CID 102239298
N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-2-[2-[(Z)-octadec-9-enoxy]phenyl]acetamide
CID 162679174
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
N-(2-methylpropyl)-5-(propan-2-ylamino)pentanamide
CID 146802070
2-(1-methylazepan-1-ium-1-yl)acetohydrazide
CID 118946169

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]hexanediamide?
The IUPAC name of N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]hexanediamide (CID 3145059) is N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]hexanediamide.
What is the SMILES notation for N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]hexanediamide?
The canonical SMILES for N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]hexanediamide is C[N+]1(CCNC(=O)CCCCC(=O)NCC[N+]2(C)CCCCCC2)CCCCCC1.
What is the InChIKey of N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]hexanediamide?
The InChIKey is YESKTBXMKYYDOH-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H46N4O2/c1-27(17-9-3-4-10-18-27)21-15-25-23(29)13-7-8-14-24(30)26-16-22-28(2)19-11-5-6-12-20-28/h3-22H2,1-2H3/p+2.
What are the key properties of N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]hexanediamide?
N,N'-bis[2-(1-methylazepan-1-ium-1-yl)ethyl]hexanediamide has a molecular weight of 424.67 g/mol, XLogP of 2.82, 11 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]hexanediamide is sourced from PubChem (CID 3145059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).