4-[2-[3-(1-aminopropyl)octadecoxy]ethyl]nonadecan-3-amine

C42H88N2O — CID 88673764

IUPAC4-[2-[3-(1-aminopropyl)octadecoxy]ethyl]nonadecan-3-amine
SMILESCCCCCCCCCCCCCCCC(CCOCCC(CCCCCCCCCCCCCCC)C(N)CC)C(N)CC
InChIInChI=1S/C42H88N2O/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41(43)7-3)35-37-45-38-36-40(42(44)8-4)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h39-42H,5-38,43-44H2,1-4H3
InChIKeyRNNWTPUJUZUNQP-UHFFFAOYSA-N
MW637.18 g/mol
LogP13.45
Rot. Bonds38

About 4-[2-[3-(1-aminopropyl)octadecoxy]ethyl]nonadecan-3-amine

4-[2-[3-(1-aminopropyl)octadecoxy]ethyl]nonadecan-3-amine (PubChem CID 88673764) has the molecular formula C42H88N2O and a molecular weight of 637.18 g/mol. Its IUPAC name is 4-[2-[3-(1-aminopropyl)octadecoxy]ethyl]nonadecan-3-amine.

Molecular Properties

Compound Name4-[2-[3-(1-aminopropyl)octadecoxy]ethyl]nonadecan-3-amine
PubChem CID88673764
Molecular FormulaC42H88N2O
Molecular Weight637.18 g/mol
Exact Mass636.69
IUPAC Name4-[2-[3-(1-aminopropyl)octadecoxy]ethyl]nonadecan-3-amine
SMILESCCCCCCCCCCCCCCCC(CCOCCC(CCCCCCCCCCCCCCC)C(N)CC)C(N)CC
InChIInChI=1S/C42H88N2O/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41(43)7-3)35-37-45-38-36-40(42(44)8-4)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h39-42H,5-38,43-44H2,1-4H3
InChIKeyRNNWTPUJUZUNQP-UHFFFAOYSA-N
XLogP13.45
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.18
LogP ≤ 513.45
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(1-aminopropyl)octadecoxy]ethyl]nonadecan-3-amine?
The IUPAC name of 4-[2-[3-(1-aminopropyl)octadecoxy]ethyl]nonadecan-3-amine (CID 88673764) is 4-[2-[3-(1-aminopropyl)octadecoxy]ethyl]nonadecan-3-amine.
What is the SMILES notation for 4-[2-[3-(1-aminopropyl)octadecoxy]ethyl]nonadecan-3-amine?
The canonical SMILES for 4-[2-[3-(1-aminopropyl)octadecoxy]ethyl]nonadecan-3-amine is CCCCCCCCCCCCCCCC(CCOCCC(CCCCCCCCCCCCCCC)C(N)CC)C(N)CC.
What is the InChIKey of 4-[2-[3-(1-aminopropyl)octadecoxy]ethyl]nonadecan-3-amine?
The InChIKey is RNNWTPUJUZUNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H88N2O/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-33-39(41(43)7-3)35-37-45-38-36-40(42(44)8-4)34-32-30-28-26-24-22-20-18-16-14-12-10-6-2/h39-42H,5-38,43-44H2,1-4H3.
What are the key properties of 4-[2-[3-(1-aminopropyl)octadecoxy]ethyl]nonadecan-3-amine?
4-[2-[3-(1-aminopropyl)octadecoxy]ethyl]nonadecan-3-amine has a molecular weight of 637.18 g/mol, XLogP of 13.45, 38 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(1-aminopropyl)octadecoxy]ethyl]nonadecan-3-amine is sourced from PubChem (CID 88673764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).