(3Z)-4-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-N-methylhexa-1,3,5-triene-3,4-diamine;ethane

C17H26N2 — CID 142864508

IUPAC(3Z)-4-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-N-methylhexa-1,3,5-triene-3,4-diamine;ethane
SMILESC=C/C(N)=C(\C=C)N(C)CC1=CC=CCC=C1.CC
InChIInChI=1S/C15H20N2.C2H6/c1-4-14(16)15(5-2)17(3)12-13-10-8-6-7-9-11-13;1-2/h4-6,8-11H,1-2,7,12,16H2,3H3;1-2H3/b15-14-;
InChIKeyKVXMTYAHIALVCS-BGWNKZQTSA-N
MW258.41 g/mol
LogP3.93
Rot. Bonds5

About (3Z)-4-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-N-methylhexa-1,3,5-triene-3,4-diamine;ethane

(3Z)-4-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-N-methylhexa-1,3,5-triene-3,4-diamine;ethane (PubChem CID 142864508) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is (3Z)-4-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-N-methylhexa-1,3,5-triene-3,4-diamine;ethane.

Molecular Properties

Compound Name(3Z)-4-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-N-methylhexa-1,3,5-triene-3,4-diamine;ethane
PubChem CID142864508
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name(3Z)-4-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-N-methylhexa-1,3,5-triene-3,4-diamine;ethane
SMILESC=C/C(N)=C(\C=C)N(C)CC1=CC=CCC=C1.CC
InChIInChI=1S/C15H20N2.C2H6/c1-4-14(16)15(5-2)17(3)12-13-10-8-6-7-9-11-13;1-2/h4-6,8-11H,1-2,7,12,16H2,3H3;1-2H3/b15-14-;
InChIKeyKVXMTYAHIALVCS-BGWNKZQTSA-N
XLogP3.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-N-methylhexa-1,3,5-triene-3,4-diamine;ethane?
The IUPAC name of (3Z)-4-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-N-methylhexa-1,3,5-triene-3,4-diamine;ethane (CID 142864508) is (3Z)-4-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-N-methylhexa-1,3,5-triene-3,4-diamine;ethane.
What is the SMILES notation for (3Z)-4-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-N-methylhexa-1,3,5-triene-3,4-diamine;ethane?
The canonical SMILES for (3Z)-4-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-N-methylhexa-1,3,5-triene-3,4-diamine;ethane is C=C/C(N)=C(\C=C)N(C)CC1=CC=CCC=C1.CC.
What is the InChIKey of (3Z)-4-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-N-methylhexa-1,3,5-triene-3,4-diamine;ethane?
The InChIKey is KVXMTYAHIALVCS-BGWNKZQTSA-N. The full InChI is InChI=1S/C15H20N2.C2H6/c1-4-14(16)15(5-2)17(3)12-13-10-8-6-7-9-11-13;1-2/h4-6,8-11H,1-2,7,12,16H2,3H3;1-2H3/b15-14-;.
What are the key properties of (3Z)-4-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-N-methylhexa-1,3,5-triene-3,4-diamine;ethane?
(3Z)-4-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-N-methylhexa-1,3,5-triene-3,4-diamine;ethane has a molecular weight of 258.41 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-N-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-N-methylhexa-1,3,5-triene-3,4-diamine;ethane is sourced from PubChem (CID 142864508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).