N'-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;propane

C16H32N2 — CID 155721804

IUPACN'-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;propane
SMILESC=C(C)/C(C)=C\C(=C)N(C)CCN(C)C.CCC
InChIInChI=1S/C13H24N2.C3H8/c1-11(2)12(3)10-13(4)15(7)9-8-14(5)6;1-3-2/h10H,1,4,8-9H2,2-3,5-7H3;3H2,1-2H3/b12-10-;
InChIKeyVCWAIWSAMDGIOK-BBJSDXRSSA-N
MW252.45 g/mol
LogP3.93
Rot. Bonds6

About N'-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;propane

N'-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;propane (PubChem CID 155721804) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is N'-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;propane.

Molecular Properties

Compound NameN'-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;propane
PubChem CID155721804
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC NameN'-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;propane
SMILESC=C(C)/C(C)=C\C(=C)N(C)CCN(C)C.CCC
InChIInChI=1S/C13H24N2.C3H8/c1-11(2)12(3)10-13(4)15(7)9-8-14(5)6;1-3-2/h10H,1,4,8-9H2,2-3,5-7H3;3H2,1-2H3/b12-10-;
InChIKeyVCWAIWSAMDGIOK-BBJSDXRSSA-N
XLogP3.93
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 53.93
H-Bond Donors ≤ 50
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 N'-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;propane?
The IUPAC name of N'-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;propane (CID 155721804) is N'-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;propane.
What is the SMILES notation for N'-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;propane?
The canonical SMILES for N'-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;propane is C=C(C)/C(C)=C\C(=C)N(C)CCN(C)C.CCC.
What is the InChIKey of N'-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;propane?
The InChIKey is VCWAIWSAMDGIOK-BBJSDXRSSA-N. The full InChI is InChI=1S/C13H24N2.C3H8/c1-11(2)12(3)10-13(4)15(7)9-8-14(5)6;1-3-2/h10H,1,4,8-9H2,2-3,5-7H3;3H2,1-2H3/b12-10-;.
What are the key properties of N'-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;propane?
N'-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;propane has a molecular weight of 252.45 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3Z)-4,5-dimethylhexa-1,3,5-trien-2-yl]-N,N,N'-trimethylethane-1,2-diamine;propane is sourced from PubChem (CID 155721804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).