N-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylhexadecanamide

C36H76N4O — CID 90817645

IUPACN-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylhexadecanamide
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)NCCN(CCN)CCN
InChIInChI=1S/C36H76N4O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35(36(41)39-31-34-40(32-29-37)33-30-38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,37-38H2,1-2H3,(H,39,41)
InChIKeyKMDQNXLMWRYFJN-UHFFFAOYSA-N
MW581.03 g/mol
LogP9.12
Rot. Bonds34

About N-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylhexadecanamide

N-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylhexadecanamide (PubChem CID 90817645) has the molecular formula C36H76N4O and a molecular weight of 581.03 g/mol. Its IUPAC name is N-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylhexadecanamide.

Molecular Properties

Compound NameN-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylhexadecanamide
PubChem CID90817645
Molecular FormulaC36H76N4O
Molecular Weight581.03 g/mol
Exact Mass580.60
IUPAC NameN-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylhexadecanamide
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)NCCN(CCN)CCN
InChIInChI=1S/C36H76N4O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35(36(41)39-31-34-40(32-29-37)33-30-38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,37-38H2,1-2H3,(H,39,41)
InChIKeyKMDQNXLMWRYFJN-UHFFFAOYSA-N
XLogP9.12
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.03
LogP ≤ 59.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylhexadecanamide?
The IUPAC name of N-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylhexadecanamide (CID 90817645) is N-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylhexadecanamide.
What is the SMILES notation for N-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylhexadecanamide?
The canonical SMILES for N-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylhexadecanamide is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)NCCN(CCN)CCN.
What is the InChIKey of N-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylhexadecanamide?
The InChIKey is KMDQNXLMWRYFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H76N4O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35(36(41)39-31-34-40(32-29-37)33-30-38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,37-38H2,1-2H3,(H,39,41).
What are the key properties of N-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylhexadecanamide?
N-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylhexadecanamide has a molecular weight of 581.03 g/mol, XLogP of 9.12, 34 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2-aminoethyl)amino]ethyl]-2-tetradecylhexadecanamide is sourced from PubChem (CID 90817645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).