1-N-(3-aminopropyl)-4-ethenyldocosane-1,3-diamine

C27H57N3 — CID 88672437

IUPAC1-N-(3-aminopropyl)-4-ethenyldocosane-1,3-diamine
SMILESC=CC(CCCCCCCCCCCCCCCCCC)C(N)CCNCCCN
InChIInChI=1S/C27H57N3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26(4-2)27(29)22-25-30-24-20-23-28/h4,26-27,30H,2-3,5-25,28-29H2,1H3
InChIKeyGOKOKDYYBNDZLM-UHFFFAOYSA-N
MW423.77 g/mol
LogP7.10
Rot. Bonds25

About 1-N-(3-aminopropyl)-4-ethenyldocosane-1,3-diamine

1-N-(3-aminopropyl)-4-ethenyldocosane-1,3-diamine (PubChem CID 88672437) has the molecular formula C27H57N3 and a molecular weight of 423.77 g/mol. Its IUPAC name is 1-N-(3-aminopropyl)-4-ethenyldocosane-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-aminopropyl)-4-ethenyldocosane-1,3-diamine
PubChem CID88672437
Molecular FormulaC27H57N3
Molecular Weight423.77 g/mol
Exact Mass423.46
IUPAC Name1-N-(3-aminopropyl)-4-ethenyldocosane-1,3-diamine
SMILESC=CC(CCCCCCCCCCCCCCCCCC)C(N)CCNCCCN
InChIInChI=1S/C27H57N3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26(4-2)27(29)22-25-30-24-20-23-28/h4,26-27,30H,2-3,5-25,28-29H2,1H3
InChIKeyGOKOKDYYBNDZLM-UHFFFAOYSA-N
XLogP7.10
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.77
LogP ≤ 57.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-aminopropyl)-4-ethenyldocosane-1,3-diamine?
The IUPAC name of 1-N-(3-aminopropyl)-4-ethenyldocosane-1,3-diamine (CID 88672437) is 1-N-(3-aminopropyl)-4-ethenyldocosane-1,3-diamine.
What is the SMILES notation for 1-N-(3-aminopropyl)-4-ethenyldocosane-1,3-diamine?
The canonical SMILES for 1-N-(3-aminopropyl)-4-ethenyldocosane-1,3-diamine is C=CC(CCCCCCCCCCCCCCCCCC)C(N)CCNCCCN.
What is the InChIKey of 1-N-(3-aminopropyl)-4-ethenyldocosane-1,3-diamine?
The InChIKey is GOKOKDYYBNDZLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57N3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-26(4-2)27(29)22-25-30-24-20-23-28/h4,26-27,30H,2-3,5-25,28-29H2,1H3.
What are the key properties of 1-N-(3-aminopropyl)-4-ethenyldocosane-1,3-diamine?
1-N-(3-aminopropyl)-4-ethenyldocosane-1,3-diamine has a molecular weight of 423.77 g/mol, XLogP of 7.10, 25 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-aminopropyl)-4-ethenyldocosane-1,3-diamine is sourced from PubChem (CID 88672437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).