bis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate

C37H60N2O3 — CID 18944409

IUPACbis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate
SMILESCCCCCCN(CCCC(C)OC(=O)OC(C)CCCN(CCCCCC)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H60N2O3/c1-5-7-9-17-27-38(31-35-23-13-11-14-24-35)29-19-21-33(3)41-37(40)42-34(4)22-20-30-39(28-18-10-8-6-2)32-36-25-15-12-16-26-36/h11-16,23-26,33-34H,5-10,17-22,27-32H2,1-4H3
InChIKeyLUKLMACWBJIEAH-UHFFFAOYSA-N
MW580.90 g/mol
LogP9.64
Rot. Bonds24

About bis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate

bis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate (PubChem CID 18944409) has the molecular formula C37H60N2O3 and a molecular weight of 580.90 g/mol. Its IUPAC name is bis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate.

Molecular Properties

Compound Namebis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate
PubChem CID18944409
Molecular FormulaC37H60N2O3
Molecular Weight580.90 g/mol
Exact Mass580.46
IUPAC Namebis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate
SMILESCCCCCCN(CCCC(C)OC(=O)OC(C)CCCN(CCCCCC)Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C37H60N2O3/c1-5-7-9-17-27-38(31-35-23-13-11-14-24-35)29-19-21-33(3)41-37(40)42-34(4)22-20-30-39(28-18-10-8-6-2)32-36-25-15-12-16-26-36/h11-16,23-26,33-34H,5-10,17-22,27-32H2,1-4H3
InChIKeyLUKLMACWBJIEAH-UHFFFAOYSA-N
XLogP9.64
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.90
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-octan-2-yl] [(1S)-1-phenylethyl] carbonate
CID 10880432
6-[benzyl-[6-(2-hexyldecanoyloxy)hexyl]amino]hexyl 2-hexyldecanoate
CID 168891946
N-benzyl-N-propylhexan-1-amine
CID 123983090
N,N-dibenzyldodecan-1-amine
CID 11508874
2-[benzyl(nonyl)amino]ethanol
CID 63469962
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892
N-benzyl-N-(4-bromobutyl)octadecan-1-amine
CID 173422104
4-[benzyl-[4-[3-(didecylamino)propanoyloxy]butyl]amino]butyl 3-(didecylamino)propanoate
CID 177012810
N'-benzyl-N'-hexadecylethane-1,2-diamine
CID 22067437
N-benzyl-N-butyl-3-methylbutan-1-amine
CID 21355603
N-benzyl-N-(2-bromoethyl)pentan-1-amine
CID 80679687
3-[benzyl(octyl)amino]propane-1,2-diol;2-hydroxypropanoic acid
CID 173440308

Frequently Asked Questions

What is the IUPAC name of bis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate?
The IUPAC name of bis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate (CID 18944409) is bis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate.
What is the SMILES notation for bis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate?
The canonical SMILES for bis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate is CCCCCCN(CCCC(C)OC(=O)OC(C)CCCN(CCCCCC)Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of bis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate?
The InChIKey is LUKLMACWBJIEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60N2O3/c1-5-7-9-17-27-38(31-35-23-13-11-14-24-35)29-19-21-33(3)41-37(40)42-34(4)22-20-30-39(28-18-10-8-6-2)32-36-25-15-12-16-26-36/h11-16,23-26,33-34H,5-10,17-22,27-32H2,1-4H3.
What are the key properties of bis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate?
bis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate has a molecular weight of 580.90 g/mol, XLogP of 9.64, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-[benzyl(hexyl)amino]pentan-2-yl] carbonate is sourced from PubChem (CID 18944409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).