N-[(3Z)-5-tert-butyl-7,7-dimethylocta-1,3-dien-4-yl]ethanimine;N'-[3-(dimethylamino)propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine

C28H58N4 — CID 144768984

IUPACN-[(3Z)-5-tert-butyl-7,7-dimethylocta-1,3-dien-4-yl]ethanimine;N'-[3-(dimethylamino)propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESC=C/C=C(\N=C\C)C(CC(C)(C)C)C(C)(C)C.CCN(CCCN(C)C)CCCN(C)C
InChIInChI=1S/C16H29N.C12H29N3/c1-9-11-14(17-10-2)13(16(6,7)8)12-15(3,4)5;1-6-15(11-7-9-13(2)3)12-8-10-14(4)5/h9-11,13H,1,12H2,2-8H3;6-12H2,1-5H3/b14-11-,17-10+;
InChIKeyIQOLIZOEJDNXCV-ZUNFVJSOSA-N
MW450.80 g/mol
LogP6.46
Rot. Bonds13

About N-[(3Z)-5-tert-butyl-7,7-dimethylocta-1,3-dien-4-yl]ethanimine;N'-[3-(dimethylamino)propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine

N-[(3Z)-5-tert-butyl-7,7-dimethylocta-1,3-dien-4-yl]ethanimine;N'-[3-(dimethylamino)propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine (PubChem CID 144768984) has the molecular formula C28H58N4 and a molecular weight of 450.80 g/mol. Its IUPAC name is N-[(3Z)-5-tert-butyl-7,7-dimethylocta-1,3-dien-4-yl]ethanimine;N'-[3-(dimethylamino)propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3Z)-5-tert-butyl-7,7-dimethylocta-1,3-dien-4-yl]ethanimine;N'-[3-(dimethylamino)propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
PubChem CID144768984
Molecular FormulaC28H58N4
Molecular Weight450.80 g/mol
Exact Mass450.47
IUPAC NameN-[(3Z)-5-tert-butyl-7,7-dimethylocta-1,3-dien-4-yl]ethanimine;N'-[3-(dimethylamino)propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
SMILESC=C/C=C(\N=C\C)C(CC(C)(C)C)C(C)(C)C.CCN(CCCN(C)C)CCCN(C)C
InChIInChI=1S/C16H29N.C12H29N3/c1-9-11-14(17-10-2)13(16(6,7)8)12-15(3,4)5;1-6-15(11-7-9-13(2)3)12-8-10-14(4)5/h9-11,13H,1,12H2,2-8H3;6-12H2,1-5H3/b14-11-,17-10+;
InChIKeyIQOLIZOEJDNXCV-ZUNFVJSOSA-N
XLogP6.46
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.80
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-(2,4,4-trimethylhexan-2-yl)-2-azabicyclo[6.5.0]trideca-1(13),2,6,8,10-pentaen-7-amine
CID 91603119
4-[3-(2-methylcyclohex-3-en-1-yl)-1-(6-methylcyclohex-2-en-1-yl)buta-1,3-dienyl]-1-propyl-3,5-dihydro-2H-pyrazin-1-ium
CID 123541845
N'-[3-(dimethylamino)propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine;N-[(3Z)-5-ethyl-7,7-dimethylocta-1,3-dien-4-yl]ethanimine;methylphosphane
CID 144765341
3,5-dimethyl-3-pentan-3-ylcyclopentene;N-[(Z)-5-(ethylideneamino)-4-methylidenehept-5-enyl]-8-methylidene-N-non-8-enyl-12-pentylheptadecan-1-amine
CID 168962291
N-[(3Z)-5-tert-butyl-7,7-dimethylocta-1,3-dien-4-yl]ethanimine
CID 144768985

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-5-tert-butyl-7,7-dimethylocta-1,3-dien-4-yl]ethanimine;N'-[3-(dimethylamino)propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N-[(3Z)-5-tert-butyl-7,7-dimethylocta-1,3-dien-4-yl]ethanimine;N'-[3-(dimethylamino)propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine (CID 144768984) is N-[(3Z)-5-tert-butyl-7,7-dimethylocta-1,3-dien-4-yl]ethanimine;N'-[3-(dimethylamino)propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[(3Z)-5-tert-butyl-7,7-dimethylocta-1,3-dien-4-yl]ethanimine;N'-[3-(dimethylamino)propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[(3Z)-5-tert-butyl-7,7-dimethylocta-1,3-dien-4-yl]ethanimine;N'-[3-(dimethylamino)propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine is C=C/C=C(\N=C\C)C(CC(C)(C)C)C(C)(C)C.CCN(CCCN(C)C)CCCN(C)C.
What is the InChIKey of N-[(3Z)-5-tert-butyl-7,7-dimethylocta-1,3-dien-4-yl]ethanimine;N'-[3-(dimethylamino)propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
The InChIKey is IQOLIZOEJDNXCV-ZUNFVJSOSA-N. The full InChI is InChI=1S/C16H29N.C12H29N3/c1-9-11-14(17-10-2)13(16(6,7)8)12-15(3,4)5;1-6-15(11-7-9-13(2)3)12-8-10-14(4)5/h9-11,13H,1,12H2,2-8H3;6-12H2,1-5H3/b14-11-,17-10+;.
What are the key properties of N-[(3Z)-5-tert-butyl-7,7-dimethylocta-1,3-dien-4-yl]ethanimine;N'-[3-(dimethylamino)propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine?
N-[(3Z)-5-tert-butyl-7,7-dimethylocta-1,3-dien-4-yl]ethanimine;N'-[3-(dimethylamino)propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine has a molecular weight of 450.80 g/mol, XLogP of 6.46, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-5-tert-butyl-7,7-dimethylocta-1,3-dien-4-yl]ethanimine;N'-[3-(dimethylamino)propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 144768984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).