1-N-octadecylpropane-1,2-diamine;propane-1,2-diamine;bis(prop-1-ene)

C30H68N4 — CID 18792185

IUPAC1-N-octadecylpropane-1,2-diamine;propane-1,2-diamine;bis(prop-1-ene)
SMILESC=CC.C=CC.CC(N)CN.CCCCCCCCCCCCCCCCCCNCC(C)N
InChIInChI=1S/C21H46N2.C3H10N2.2C3H6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-21(2)22;1-3(5)2-4;2*1-3-2/h21,23H,3-20,22H2,1-2H3;3H,2,4-5H2,1H3;2*3H,1H2,2H3
InChIKeyNIYNBDVRYGGJQP-UHFFFAOYSA-N
MW484.90 g/mol
LogP7.86
Rot. Bonds20

About 1-N-octadecylpropane-1,2-diamine;propane-1,2-diamine;bis(prop-1-ene)

1-N-octadecylpropane-1,2-diamine;propane-1,2-diamine;bis(prop-1-ene) (PubChem CID 18792185) has the molecular formula C30H68N4 and a molecular weight of 484.90 g/mol. Its IUPAC name is 1-N-octadecylpropane-1,2-diamine;propane-1,2-diamine;bis(prop-1-ene).

Molecular Properties

Compound Name1-N-octadecylpropane-1,2-diamine;propane-1,2-diamine;bis(prop-1-ene)
PubChem CID18792185
Molecular FormulaC30H68N4
Molecular Weight484.90 g/mol
Exact Mass484.54
IUPAC Name1-N-octadecylpropane-1,2-diamine;propane-1,2-diamine;bis(prop-1-ene)
SMILESC=CC.C=CC.CC(N)CN.CCCCCCCCCCCCCCCCCCNCC(C)N
InChIInChI=1S/C21H46N2.C3H10N2.2C3H6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-21(2)22;1-3(5)2-4;2*1-3-2/h21,23H,3-20,22H2,1-2H3;3H,2,4-5H2,1H3;2*3H,1H2,2H3
InChIKeyNIYNBDVRYGGJQP-UHFFFAOYSA-N
XLogP7.86
TPSA90.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.90
LogP ≤ 57.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

1-N-[1-[1-(hexadecylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine
CID 18792189
1-N-[1-[1-(docosylamino)propan-2-ylamino]propan-2-yl]propane-1,2-diamine
CID 18794953
(2S)-1-N-[(3R)-3-methylundecyl]propane-1,2-diamine
CID 165044309
2-N-(2-aminopropyl)-1-N,2-N-didodecylpropane-1,2-diamine
CID 19991248
N-[(2S)-2-ethylbut-3-enyl]nonan-1-amine
CID 11031535
prop-1-ene;tetradecylhydrazine
CID 88793277
(2R,3R)-1-(hexadecylamino)pent-4-ene-2,3-diol
CID 127036661
N-decyl-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405465
(2S)-1-(hexadecylamino)propan-2-ol
CID 96570879
N-(2,3-dimethylbutyl)octan-1-amine
CID 64568463
N-(3-methyl-2-propan-2-ylbutyl)nonan-1-amine
CID 102905484
2-methyl-N-pentylbutane-1,4-diamine
CID 114987341

Frequently Asked Questions

What is the IUPAC name of 1-N-octadecylpropane-1,2-diamine;propane-1,2-diamine;bis(prop-1-ene)?
The IUPAC name of 1-N-octadecylpropane-1,2-diamine;propane-1,2-diamine;bis(prop-1-ene) (CID 18792185) is 1-N-octadecylpropane-1,2-diamine;propane-1,2-diamine;bis(prop-1-ene).
What is the SMILES notation for 1-N-octadecylpropane-1,2-diamine;propane-1,2-diamine;bis(prop-1-ene)?
The canonical SMILES for 1-N-octadecylpropane-1,2-diamine;propane-1,2-diamine;bis(prop-1-ene) is C=CC.C=CC.CC(N)CN.CCCCCCCCCCCCCCCCCCNCC(C)N.
What is the InChIKey of 1-N-octadecylpropane-1,2-diamine;propane-1,2-diamine;bis(prop-1-ene)?
The InChIKey is NIYNBDVRYGGJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N2.C3H10N2.2C3H6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-20-21(2)22;1-3(5)2-4;2*1-3-2/h21,23H,3-20,22H2,1-2H3;3H,2,4-5H2,1H3;2*3H,1H2,2H3.
What are the key properties of 1-N-octadecylpropane-1,2-diamine;propane-1,2-diamine;bis(prop-1-ene)?
1-N-octadecylpropane-1,2-diamine;propane-1,2-diamine;bis(prop-1-ene) has a molecular weight of 484.90 g/mol, XLogP of 7.86, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-octadecylpropane-1,2-diamine;propane-1,2-diamine;bis(prop-1-ene) is sourced from PubChem (CID 18792185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).