(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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Related Compounds

N-Oleyl-1,3-propanediamine
CID 6435904
N,N-dimethyl-N'-{[6-methyl-4-(4-methylpent-3-en-1-yl)cyclohex-3-en-1-yl]methyl}propane-1,3-diamine
CID 2855628
(Z)-N-(3-Aminopropyl)-N'-9-octadecenylpropane-1,3-diamine
CID 6438215
N'-[3-[1,7-di(cyclohex-3-en-1-yl)heptan-4-ylamino]propyl]propane-1,3-diamine;hydrochloride
CID 90674841
Neopetrocyclamine B
CID 122177441
Ethylamine, N-allyl-2-(2-cyclopentenyl)-1-methyl-
CID 49661
Ethylamine, 2-(2-cyclopentenyl)-N,1-dimethyl-
CID 49662
(1R)-3-N-[3-[[3-[[3-[[(4S)-4-aminocyclopent-2-en-1-yl]amino]propylamino]methyl]cyclohexyl]methylamino]propyl]cyclopent-4-ene-1,3-diamine
CID 44288199
(4R)-1-N-[3-(cycloheptylmethylamino)propyl]cyclohept-2-ene-1,4-diamine
CID 44288208
3-[(1R)-4-methylcyclohex-3-en-1-yl]-N-propan-2-ylbutan-1-amine
CID 46886826
(1R,2E,19S,20R,25S)-13,17-diazatricyclo[17.8.0.020,25]heptacosa-2,9,26-triene
CID 163191573
(1R)-N3-[3-[[3-[[3-[[(1R,4S)-4-aminocyclopent-2-en-1-yl]amino]propylamino]methyl]cyclohexyl]methylamino]propyl]cyclopent-4-ene-1,3-diamine
CID 487177

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).