1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine;N,N-dimethylmethanamine;ethane;N-methylmethanimine;molecular hydrogen;propane

C44H93N5 — CID 145194688

IUPAC1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine;N,N-dimethylmethanamine;ethane;N-methylmethanimine;molecular hydrogen;propane
SMILESC=CN(C(=C)NCCC)C(=C/C/C(C)=C/CC)/N=C(\C)C1=CCCC(C(C)(C)C)C=C1.C=NC.CC.CC.CC.CC.CCC.CN(C)C.[H][H]
InChIInChI=1S/C28H45N3.C3H9N.C3H8.C2H5N.4C2H6.H2/c1-10-14-22(4)17-20-27(31(12-3)24(6)29-21-11-2)30-23(5)25-15-13-16-26(19-18-25)28(7,8)9;1-4(2)3;2*1-3-2;4*1-2;/h12,14-15,18-20,26,29H,3,6,10-11,13,16-17,21H2,1-2,4-5,7-9H3;1-3H3;3H2,1-2H3;1H2,2H3;4*1-2H3;1H/b22-14+,27-20+,30-23+;;;;;;;;
InChIKeyOMUPZTLIBDHDCI-YLNLOTEFSA-N
MW692.26 g/mol
LogP14.15
Rot. Bonds11

About 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine;N,N-dimethylmethanamine;ethane;N-methylmethanimine;molecular hydrogen;propane

1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine;N,N-dimethylmethanamine;ethane;N-methylmethanimine;molecular hydrogen;propane (PubChem CID 145194688) has the molecular formula C44H93N5 and a molecular weight of 692.26 g/mol. Its IUPAC name is 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine;N,N-dimethylmethanamine;ethane;N-methylmethanimine;molecular hydrogen;propane.

Molecular Properties

Compound Name1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine;N,N-dimethylmethanamine;ethane;N-methylmethanimine;molecular hydrogen;propane
PubChem CID145194688
Molecular FormulaC44H93N5
Molecular Weight692.26 g/mol
Exact Mass691.74
IUPAC Name1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine;N,N-dimethylmethanamine;ethane;N-methylmethanimine;molecular hydrogen;propane
SMILESC=CN(C(=C)NCCC)C(=C/C/C(C)=C/CC)/N=C(\C)C1=CCCC(C(C)(C)C)C=C1.C=NC.CC.CC.CC.CC.CCC.CN(C)C.[H][H]
InChIInChI=1S/C28H45N3.C3H9N.C3H8.C2H5N.4C2H6.H2/c1-10-14-22(4)17-20-27(31(12-3)24(6)29-21-11-2)30-23(5)25-15-13-16-26(19-18-25)28(7,8)9;1-4(2)3;2*1-3-2;4*1-2;/h12,14-15,18-20,26,29H,3,6,10-11,13,16-17,21H2,1-2,4-5,7-9H3;1-3H3;3H2,1-2H3;1H2,2H3;4*1-2H3;1H/b22-14+,27-20+,30-23+;;;;;;;;
InChIKeyOMUPZTLIBDHDCI-YLNLOTEFSA-N
XLogP14.15
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.26
LogP ≤ 514.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine;N,N-dimethylmethanamine;ethane;N-methylmethanimine;molecular hydrogen;propane with MolForge

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Related Compounds

prop-1-en-2-amine;(3Z,5E)-5,9,9-trimethyl-7-methylidene-N-[(3E)-3-[(E)-2-(methylideneamino)-1-[methyl(2-methylprop-2-enyl)amino]ethenyl]iminopenta-1,4-dien-2-yl]-3-[(Z)-prop-1-enyl]deca-3,5-dien-1-amine
CID 143346546
N-[[[(1Z,4E)-4-[(Z)-2-[ethenyl-[1-(1-methylcyclohexa-2,4-dien-1-yl)propyl]amino]ethenyl]-1-(methylideneamino)hexa-1,4-dien-3-ylidene]amino]methyl]cyclohexanamine
CID 173757742
1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine
CID 145194689

Frequently Asked Questions

What is the IUPAC name of 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine;N,N-dimethylmethanamine;ethane;N-methylmethanimine;molecular hydrogen;propane?
The IUPAC name of 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine;N,N-dimethylmethanamine;ethane;N-methylmethanimine;molecular hydrogen;propane (CID 145194688) is 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine;N,N-dimethylmethanamine;ethane;N-methylmethanimine;molecular hydrogen;propane.
What is the SMILES notation for 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine;N,N-dimethylmethanamine;ethane;N-methylmethanimine;molecular hydrogen;propane?
The canonical SMILES for 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine;N,N-dimethylmethanamine;ethane;N-methylmethanimine;molecular hydrogen;propane is C=CN(C(=C)NCCC)C(=C/C/C(C)=C/CC)/N=C(\C)C1=CCCC(C(C)(C)C)C=C1.C=NC.CC.CC.CC.CC.CCC.CN(C)C.[H][H].
What is the InChIKey of 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine;N,N-dimethylmethanamine;ethane;N-methylmethanimine;molecular hydrogen;propane?
The InChIKey is OMUPZTLIBDHDCI-YLNLOTEFSA-N. The full InChI is InChI=1S/C28H45N3.C3H9N.C3H8.C2H5N.4C2H6.H2/c1-10-14-22(4)17-20-27(31(12-3)24(6)29-21-11-2)30-23(5)25-15-13-16-26(19-18-25)28(7,8)9;1-4(2)3;2*1-3-2;4*1-2;/h12,14-15,18-20,26,29H,3,6,10-11,13,16-17,21H2,1-2,4-5,7-9H3;1-3H3;3H2,1-2H3;1H2,2H3;4*1-2H3;1H/b22-14+,27-20+,30-23+;;;;;;;;.
What are the key properties of 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine;N,N-dimethylmethanamine;ethane;N-methylmethanimine;molecular hydrogen;propane?
1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine;N,N-dimethylmethanamine;ethane;N-methylmethanimine;molecular hydrogen;propane has a molecular weight of 692.26 g/mol, XLogP of 14.15, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(1E,4E)-1-[(E)-1-(5-tert-butylcyclohepta-1,6-dien-1-yl)ethylideneamino]-4-methylhepta-1,4-dienyl]-1-N'-ethenyl-1-N-propylethene-1,1-diamine;N,N-dimethylmethanamine;ethane;N-methylmethanimine;molecular hydrogen;propane is sourced from PubChem (CID 145194688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).