(Z,2E)-N-benzyl-N-[[4-(dimethylamino)cyclohepta-1,3,6-trien-1-yl]methyl]-N',N'-dimethyl-2-propylidenehex-3-ene-1,6-diamine

C28H41N3 — CID 138547648

IUPAC(Z,2E)-N-benzyl-N-[[4-(dimethylamino)cyclohepta-1,3,6-trien-1-yl]methyl]-N',N'-dimethyl-2-propylidenehex-3-ene-1,6-diamine
SMILESCC/C=C(\C=C/CCN(C)C)CN(CC1=CC=C(N(C)C)CC=C1)Cc1ccccc1
InChIInChI=1S/C28H41N3/c1-6-13-25(16-10-11-21-29(2)3)22-31(23-26-14-8-7-9-15-26)24-27-17-12-18-28(20-19-27)30(4)5/h7-10,12-17,19-20H,6,11,18,21-24H2,1-5H3/b16-10-,25-13+
InChIKeyVYDMIZMBEWEUBF-XPYIRATMSA-N
MW419.66 g/mol
LogP5.66
Rot. Bonds12

About (Z,2E)-N-benzyl-N-[[4-(dimethylamino)cyclohepta-1,3,6-trien-1-yl]methyl]-N',N'-dimethyl-2-propylidenehex-3-ene-1,6-diamine

(Z,2E)-N-benzyl-N-[[4-(dimethylamino)cyclohepta-1,3,6-trien-1-yl]methyl]-N',N'-dimethyl-2-propylidenehex-3-ene-1,6-diamine (PubChem CID 138547648) has the molecular formula C28H41N3 and a molecular weight of 419.66 g/mol. Its IUPAC name is (Z,2E)-N-benzyl-N-[[4-(dimethylamino)cyclohepta-1,3,6-trien-1-yl]methyl]-N',N'-dimethyl-2-propylidenehex-3-ene-1,6-diamine.

Molecular Properties

Compound Name(Z,2E)-N-benzyl-N-[[4-(dimethylamino)cyclohepta-1,3,6-trien-1-yl]methyl]-N',N'-dimethyl-2-propylidenehex-3-ene-1,6-diamine
PubChem CID138547648
Molecular FormulaC28H41N3
Molecular Weight419.66 g/mol
Exact Mass419.33
IUPAC Name(Z,2E)-N-benzyl-N-[[4-(dimethylamino)cyclohepta-1,3,6-trien-1-yl]methyl]-N',N'-dimethyl-2-propylidenehex-3-ene-1,6-diamine
SMILESCC/C=C(\C=C/CCN(C)C)CN(CC1=CC=C(N(C)C)CC=C1)Cc1ccccc1
InChIInChI=1S/C28H41N3/c1-6-13-25(16-10-11-21-29(2)3)22-31(23-26-14-8-7-9-15-26)24-27-17-12-18-28(20-19-27)30(4)5/h7-10,12-17,19-20H,6,11,18,21-24H2,1-5H3/b16-10-,25-13+
InChIKeyVYDMIZMBEWEUBF-XPYIRATMSA-N
XLogP5.66
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.66
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z,2E)-N-benzyl-N-[[4-(dimethylamino)cyclohepta-1,3,6-trien-1-yl]methyl]-N',N'-dimethyl-2-propylidenehex-3-ene-1,6-diamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (Z,2E)-N-benzyl-N-[[4-(dimethylamino)cyclohepta-1,3,6-trien-1-yl]methyl]-N',N'-dimethyl-2-propylidenehex-3-ene-1,6-diamine?
The IUPAC name of (Z,2E)-N-benzyl-N-[[4-(dimethylamino)cyclohepta-1,3,6-trien-1-yl]methyl]-N',N'-dimethyl-2-propylidenehex-3-ene-1,6-diamine (CID 138547648) is (Z,2E)-N-benzyl-N-[[4-(dimethylamino)cyclohepta-1,3,6-trien-1-yl]methyl]-N',N'-dimethyl-2-propylidenehex-3-ene-1,6-diamine.
What is the SMILES notation for (Z,2E)-N-benzyl-N-[[4-(dimethylamino)cyclohepta-1,3,6-trien-1-yl]methyl]-N',N'-dimethyl-2-propylidenehex-3-ene-1,6-diamine?
The canonical SMILES for (Z,2E)-N-benzyl-N-[[4-(dimethylamino)cyclohepta-1,3,6-trien-1-yl]methyl]-N',N'-dimethyl-2-propylidenehex-3-ene-1,6-diamine is CC/C=C(\C=C/CCN(C)C)CN(CC1=CC=C(N(C)C)CC=C1)Cc1ccccc1.
What is the InChIKey of (Z,2E)-N-benzyl-N-[[4-(dimethylamino)cyclohepta-1,3,6-trien-1-yl]methyl]-N',N'-dimethyl-2-propylidenehex-3-ene-1,6-diamine?
The InChIKey is VYDMIZMBEWEUBF-XPYIRATMSA-N. The full InChI is InChI=1S/C28H41N3/c1-6-13-25(16-10-11-21-29(2)3)22-31(23-26-14-8-7-9-15-26)24-27-17-12-18-28(20-19-27)30(4)5/h7-10,12-17,19-20H,6,11,18,21-24H2,1-5H3/b16-10-,25-13+.
What are the key properties of (Z,2E)-N-benzyl-N-[[4-(dimethylamino)cyclohepta-1,3,6-trien-1-yl]methyl]-N',N'-dimethyl-2-propylidenehex-3-ene-1,6-diamine?
(Z,2E)-N-benzyl-N-[[4-(dimethylamino)cyclohepta-1,3,6-trien-1-yl]methyl]-N',N'-dimethyl-2-propylidenehex-3-ene-1,6-diamine has a molecular weight of 419.66 g/mol, XLogP of 5.66, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,2E)-N-benzyl-N-[[4-(dimethylamino)cyclohepta-1,3,6-trien-1-yl]methyl]-N',N'-dimethyl-2-propylidenehex-3-ene-1,6-diamine is sourced from PubChem (CID 138547648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).