bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride

C52H96BrClN2 — CID 173037592

IUPACbis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride
SMILESBr.CCCCCCCCCCCCCCCCN(Cc1ccccc1)C(C)C.CCCCCCCCCCCCCCCCN(Cc1ccccc1)C(C)C.Cl
InChIInChI=1S/2C26H47N.BrH.ClH/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(25(2)3)24-26-21-18-17-19-22-26;;/h2*17-19,21-22,25H,4-16,20,23-24H2,1-3H3;2*1H
InChIKeyMXXNSWSCEYGLDH-UHFFFAOYSA-N
MW864.71 g/mol
LogP17.76
Rot. Bonds36

About bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride

bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride (PubChem CID 173037592) has the molecular formula C52H96BrClN2 and a molecular weight of 864.71 g/mol. Its IUPAC name is bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride.

Molecular Properties

Compound Namebis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride
PubChem CID173037592
Molecular FormulaC52H96BrClN2
Molecular Weight864.71 g/mol
Exact Mass862.64
IUPAC Namebis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride
SMILESBr.CCCCCCCCCCCCCCCCN(Cc1ccccc1)C(C)C.CCCCCCCCCCCCCCCCN(Cc1ccccc1)C(C)C.Cl
InChIInChI=1S/2C26H47N.BrH.ClH/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(25(2)3)24-26-21-18-17-19-22-26;;/h2*17-19,21-22,25H,4-16,20,23-24H2,1-3H3;2*1H
InChIKeyMXXNSWSCEYGLDH-UHFFFAOYSA-N
XLogP17.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.71
LogP ≤ 517.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N'-benzyl-N-(2-methylpropyl)-N'-propan-2-ylpentane-1,5-diamine
CID 62423460
N'-benzyl-N-tert-butyl-N'-propan-2-ylpentane-1,5-diamine
CID 62423459
3-[benzyl(octyl)amino]-4-methylpentanoic acid
CID 23067239
N,N-dibenzyldodecan-1-amine
CID 11508874
N-benzyl-N',N'-bis(2-methylpropyl)-N-propan-2-ylpropane-1,3-diamine
CID 59849259
N-benzyl-N-(2-bromoethyl)propan-2-amine
CID 61289329
azane;N-octadecyl-N-(1-phenylethyl)octadecan-1-amine;hydrochloride
CID 174860139
N-[[2-(aminomethyl)phenyl]methyl]-N-propan-2-ylpentan-1-amine
CID 55001809
N-benzyl-N-propylhexan-1-amine
CID 123983090

Frequently Asked Questions

What is the IUPAC name of bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride?
The IUPAC name of bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride (CID 173037592) is bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride.
What is the SMILES notation for bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride?
The canonical SMILES for bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride is Br.CCCCCCCCCCCCCCCCN(Cc1ccccc1)C(C)C.CCCCCCCCCCCCCCCCN(Cc1ccccc1)C(C)C.Cl.
What is the InChIKey of bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride?
The InChIKey is MXXNSWSCEYGLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H47N.BrH.ClH/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(25(2)3)24-26-21-18-17-19-22-26;;/h2*17-19,21-22,25H,4-16,20,23-24H2,1-3H3;2*1H.
What are the key properties of bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride?
bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride has a molecular weight of 864.71 g/mol, XLogP of 17.76, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-benzyl-N-propan-2-ylhexadecan-1-amine);hydrobromide;hydrochloride is sourced from PubChem (CID 173037592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).