N-(3-benzylsulfanylpropyl)-1-octadecoxy-3-phenylmethoxypropan-2-amine

C38H63NO2S — CID 10304108

IUPACN-(3-benzylsulfanylpropyl)-1-octadecoxy-3-phenylmethoxypropan-2-amine
SMILESCCCCCCCCCCCCCCCCCCOCC(COCc1ccccc1)NCCCSCc1ccccc1
InChIInChI=1S/C38H63NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-30-40-33-38(34-41-32-36-25-19-17-20-26-36)39-29-24-31-42-35-37-27-21-18-22-28-37/h17-22,25-28,38-39H,2-16,23-24,29-35H2,1H3
InChIKeyNOCSNDKYEBZMGW-UHFFFAOYSA-N
MW597.99 g/mol
LogP10.76
Rot. Bonds30

About N-(3-benzylsulfanylpropyl)-1-octadecoxy-3-phenylmethoxypropan-2-amine

N-(3-benzylsulfanylpropyl)-1-octadecoxy-3-phenylmethoxypropan-2-amine (PubChem CID 10304108) has the molecular formula C38H63NO2S and a molecular weight of 597.99 g/mol. Its IUPAC name is N-(3-benzylsulfanylpropyl)-1-octadecoxy-3-phenylmethoxypropan-2-amine.

Molecular Properties

Compound NameN-(3-benzylsulfanylpropyl)-1-octadecoxy-3-phenylmethoxypropan-2-amine
PubChem CID10304108
Molecular FormulaC38H63NO2S
Molecular Weight597.99 g/mol
Exact Mass597.46
IUPAC NameN-(3-benzylsulfanylpropyl)-1-octadecoxy-3-phenylmethoxypropan-2-amine
SMILESCCCCCCCCCCCCCCCCCCOCC(COCc1ccccc1)NCCCSCc1ccccc1
InChIInChI=1S/C38H63NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-30-40-33-38(34-41-32-36-25-19-17-20-26-36)39-29-24-31-42-35-37-27-21-18-22-28-37/h17-22,25-28,38-39H,2-16,23-24,29-35H2,1H3
InChIKeyNOCSNDKYEBZMGW-UHFFFAOYSA-N
XLogP10.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.99
LogP ≤ 510.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;hexoxymethylbenzene
CID 174805489
2-hexadecoxyethoxymethylbenzene
CID 19965709
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
(3R)-3-(octadecoxymethyl)-4-phenylmethoxybutanal
CID 163435782
N-ethyl-1-phenylmethoxyhexan-2-amine
CID 131008308
N-[4-(2-benzylsulfanyl-3-hexadecoxypropoxy)butyl]acetamide
CID 71324355
1-octadecoxy-4-phenylmethoxybutan-2-ol
CID 10906454
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
CID 54329690
[(2S)-3-methoxy-2-octadecoxypropoxy]methylbenzene
CID 167022005

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanylpropyl)-1-octadecoxy-3-phenylmethoxypropan-2-amine?
The IUPAC name of N-(3-benzylsulfanylpropyl)-1-octadecoxy-3-phenylmethoxypropan-2-amine (CID 10304108) is N-(3-benzylsulfanylpropyl)-1-octadecoxy-3-phenylmethoxypropan-2-amine.
What is the SMILES notation for N-(3-benzylsulfanylpropyl)-1-octadecoxy-3-phenylmethoxypropan-2-amine?
The canonical SMILES for N-(3-benzylsulfanylpropyl)-1-octadecoxy-3-phenylmethoxypropan-2-amine is CCCCCCCCCCCCCCCCCCOCC(COCc1ccccc1)NCCCSCc1ccccc1.
What is the InChIKey of N-(3-benzylsulfanylpropyl)-1-octadecoxy-3-phenylmethoxypropan-2-amine?
The InChIKey is NOCSNDKYEBZMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H63NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-30-40-33-38(34-41-32-36-25-19-17-20-26-36)39-29-24-31-42-35-37-27-21-18-22-28-37/h17-22,25-28,38-39H,2-16,23-24,29-35H2,1H3.
What are the key properties of N-(3-benzylsulfanylpropyl)-1-octadecoxy-3-phenylmethoxypropan-2-amine?
N-(3-benzylsulfanylpropyl)-1-octadecoxy-3-phenylmethoxypropan-2-amine has a molecular weight of 597.99 g/mol, XLogP of 10.76, 30 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanylpropyl)-1-octadecoxy-3-phenylmethoxypropan-2-amine is sourced from PubChem (CID 10304108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).