(Z)-1-N-(3-aminopropyl)-4-ethenyldocos-13-ene-1,3-diamine

C27H55N3 — CID 88672565

IUPAC(Z)-1-N-(3-aminopropyl)-4-ethenyldocos-13-ene-1,3-diamine
SMILESC=CC(CCCCCCCC/C=C\CCCCCCCC)C(N)CCNCCCN
InChIInChI=1S/C27H55N3/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/h4,11-12,26-27,30H,2-3,5-10,13-25,28-29H2,1H3/b12-11-
InChIKeyCEQDHADOPSJTBC-QXMHVHEDSA-N
MW421.76 g/mol
LogP6.87
Rot. Bonds24

About (Z)-1-N-(3-aminopropyl)-4-ethenyldocos-13-ene-1,3-diamine

(Z)-1-N-(3-aminopropyl)-4-ethenyldocos-13-ene-1,3-diamine (PubChem CID 88672565) has the molecular formula C27H55N3 and a molecular weight of 421.76 g/mol. Its IUPAC name is (Z)-1-N-(3-aminopropyl)-4-ethenyldocos-13-ene-1,3-diamine.

Molecular Properties

Compound Name(Z)-1-N-(3-aminopropyl)-4-ethenyldocos-13-ene-1,3-diamine
PubChem CID88672565
Molecular FormulaC27H55N3
Molecular Weight421.76 g/mol
Exact Mass421.44
IUPAC Name(Z)-1-N-(3-aminopropyl)-4-ethenyldocos-13-ene-1,3-diamine
SMILESC=CC(CCCCCCCC/C=C\CCCCCCCC)C(N)CCNCCCN
InChIInChI=1S/C27H55N3/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/h4,11-12,26-27,30H,2-3,5-10,13-25,28-29H2,1H3/b12-11-
InChIKeyCEQDHADOPSJTBC-QXMHVHEDSA-N
XLogP6.87
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.76
LogP ≤ 56.87
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 (Z)-1-N-(3-aminopropyl)-4-ethenyldocos-13-ene-1,3-diamine?
The IUPAC name of (Z)-1-N-(3-aminopropyl)-4-ethenyldocos-13-ene-1,3-diamine (CID 88672565) is (Z)-1-N-(3-aminopropyl)-4-ethenyldocos-13-ene-1,3-diamine.
What is the SMILES notation for (Z)-1-N-(3-aminopropyl)-4-ethenyldocos-13-ene-1,3-diamine?
The canonical SMILES for (Z)-1-N-(3-aminopropyl)-4-ethenyldocos-13-ene-1,3-diamine is C=CC(CCCCCCCC/C=C\CCCCCCCC)C(N)CCNCCCN.
What is the InChIKey of (Z)-1-N-(3-aminopropyl)-4-ethenyldocos-13-ene-1,3-diamine?
The InChIKey is CEQDHADOPSJTBC-QXMHVHEDSA-N. The full InChI is InChI=1S/C27H55N3/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/h4,11-12,26-27,30H,2-3,5-10,13-25,28-29H2,1H3/b12-11-.
What are the key properties of (Z)-1-N-(3-aminopropyl)-4-ethenyldocos-13-ene-1,3-diamine?
(Z)-1-N-(3-aminopropyl)-4-ethenyldocos-13-ene-1,3-diamine has a molecular weight of 421.76 g/mol, XLogP of 6.87, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-(3-aminopropyl)-4-ethenyldocos-13-ene-1,3-diamine is sourced from PubChem (CID 88672565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).