1-(3-aminoheptadecoxy)heptadecan-3-amine

C34H72N2O — CID 141308840

IUPAC1-(3-aminoheptadecoxy)heptadecan-3-amine
SMILESCCCCCCCCCCCCCCC(N)CCOCCC(N)CCCCCCCCCCCCCC
InChIInChI=1S/C34H72N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33(35)29-31-37-32-30-34(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32,35-36H2,1-2H3
InChIKeyCHGUMKFDXNIMAK-UHFFFAOYSA-N
MW524.96 g/mol
LogP10.62
Rot. Bonds32

About 1-(3-aminoheptadecoxy)heptadecan-3-amine

1-(3-aminoheptadecoxy)heptadecan-3-amine (PubChem CID 141308840) has the molecular formula C34H72N2O and a molecular weight of 524.96 g/mol. Its IUPAC name is 1-(3-aminoheptadecoxy)heptadecan-3-amine.

Molecular Properties

Compound Name1-(3-aminoheptadecoxy)heptadecan-3-amine
PubChem CID141308840
Molecular FormulaC34H72N2O
Molecular Weight524.96 g/mol
Exact Mass524.56
IUPAC Name1-(3-aminoheptadecoxy)heptadecan-3-amine
SMILESCCCCCCCCCCCCCCC(N)CCOCCC(N)CCCCCCCCCCCCCC
InChIInChI=1S/C34H72N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33(35)29-31-37-32-30-34(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32,35-36H2,1-2H3
InChIKeyCHGUMKFDXNIMAK-UHFFFAOYSA-N
XLogP10.62
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.96
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminoundecoxy)undecan-3-amine
CID 141300494
pentacosan-7-amine
CID 88938409
nonapentacontan-30-amine
CID 118952570
1-ethoxynonan-4-amine
CID 105129941
1-[2-(2-butoxyethoxy)ethoxy]hexan-3-amine
CID 104568410
henicosane-8,14-diamine;dihydrochloride
CID 170909168
octadecan-9-amine;hydrochloride
CID 19002510
(4R)-tridecan-4-amine
CID 150614684
icosane-5,10,16-triamine
CID 88870264
decan-4-amine;hydrochloride
CID 87728109
nonan-4-amine;hydrochloride
CID 86176929
heptadecan-4-amine;hydrochloride
CID 173248342

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminoheptadecoxy)heptadecan-3-amine?
The IUPAC name of 1-(3-aminoheptadecoxy)heptadecan-3-amine (CID 141308840) is 1-(3-aminoheptadecoxy)heptadecan-3-amine.
What is the SMILES notation for 1-(3-aminoheptadecoxy)heptadecan-3-amine?
The canonical SMILES for 1-(3-aminoheptadecoxy)heptadecan-3-amine is CCCCCCCCCCCCCCC(N)CCOCCC(N)CCCCCCCCCCCCCC.
What is the InChIKey of 1-(3-aminoheptadecoxy)heptadecan-3-amine?
The InChIKey is CHGUMKFDXNIMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H72N2O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33(35)29-31-37-32-30-34(36)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34H,3-32,35-36H2,1-2H3.
What are the key properties of 1-(3-aminoheptadecoxy)heptadecan-3-amine?
1-(3-aminoheptadecoxy)heptadecan-3-amine has a molecular weight of 524.96 g/mol, XLogP of 10.62, 32 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminoheptadecoxy)heptadecan-3-amine is sourced from PubChem (CID 141308840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).