ethane;(1E,3Z)-1-N'-(2-methylprop-1-enyl)-2-prop-1-en-2-yl-1-N'-propylpenta-1,3-diene-1,1-diamine;prop-1-ene

C22H44N2 — CID 176678326

IUPACethane;(1E,3Z)-1-N'-(2-methylprop-1-enyl)-2-prop-1-en-2-yl-1-N'-propylpenta-1,3-diene-1,1-diamine;prop-1-ene
SMILESC=C(C)C(/C=C\C)=C(\N)N(C=C(C)C)CCC.C=CC.CC.CC
InChIInChI=1S/C15H26N2.C3H6.2C2H6/c1-7-9-14(13(5)6)15(16)17(10-8-2)11-12(3)4;1-3-2;2*1-2/h7,9,11H,5,8,10,16H2,1-4,6H3;3H,1H2,2H3;2*1-2H3/b9-7-,15-14+;;;
InChIKeyJBPOSEBFKFIELE-KLCNSASZSA-N
MW336.61 g/mol
LogP7.19
Rot. Bonds6

About ethane;(1E,3Z)-1-N'-(2-methylprop-1-enyl)-2-prop-1-en-2-yl-1-N'-propylpenta-1,3-diene-1,1-diamine;prop-1-ene

ethane;(1E,3Z)-1-N'-(2-methylprop-1-enyl)-2-prop-1-en-2-yl-1-N'-propylpenta-1,3-diene-1,1-diamine;prop-1-ene (PubChem CID 176678326) has the molecular formula C22H44N2 and a molecular weight of 336.61 g/mol. Its IUPAC name is ethane;(1E,3Z)-1-N'-(2-methylprop-1-enyl)-2-prop-1-en-2-yl-1-N'-propylpenta-1,3-diene-1,1-diamine;prop-1-ene.

Molecular Properties

Compound Nameethane;(1E,3Z)-1-N'-(2-methylprop-1-enyl)-2-prop-1-en-2-yl-1-N'-propylpenta-1,3-diene-1,1-diamine;prop-1-ene
PubChem CID176678326
Molecular FormulaC22H44N2
Molecular Weight336.61 g/mol
Exact Mass336.35
IUPAC Nameethane;(1E,3Z)-1-N'-(2-methylprop-1-enyl)-2-prop-1-en-2-yl-1-N'-propylpenta-1,3-diene-1,1-diamine;prop-1-ene
SMILESC=C(C)C(/C=C\C)=C(\N)N(C=C(C)C)CCC.C=CC.CC.CC
InChIInChI=1S/C15H26N2.C3H6.2C2H6/c1-7-9-14(13(5)6)15(16)17(10-8-2)11-12(3)4;1-3-2;2*1-2/h7,9,11H,5,8,10,16H2,1-4,6H3;3H,1H2,2H3;2*1-2H3/b9-7-,15-14+;;;
InChIKeyJBPOSEBFKFIELE-KLCNSASZSA-N
XLogP7.19
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.61
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;(1E,3Z)-1-N'-(2-methylprop-1-enyl)-2-prop-1-en-2-yl-1-N'-propylpenta-1,3-diene-1,1-diamine;prop-1-ene?
The IUPAC name of ethane;(1E,3Z)-1-N'-(2-methylprop-1-enyl)-2-prop-1-en-2-yl-1-N'-propylpenta-1,3-diene-1,1-diamine;prop-1-ene (CID 176678326) is ethane;(1E,3Z)-1-N'-(2-methylprop-1-enyl)-2-prop-1-en-2-yl-1-N'-propylpenta-1,3-diene-1,1-diamine;prop-1-ene.
What is the SMILES notation for ethane;(1E,3Z)-1-N'-(2-methylprop-1-enyl)-2-prop-1-en-2-yl-1-N'-propylpenta-1,3-diene-1,1-diamine;prop-1-ene?
The canonical SMILES for ethane;(1E,3Z)-1-N'-(2-methylprop-1-enyl)-2-prop-1-en-2-yl-1-N'-propylpenta-1,3-diene-1,1-diamine;prop-1-ene is C=C(C)C(/C=C\C)=C(\N)N(C=C(C)C)CCC.C=CC.CC.CC.
What is the InChIKey of ethane;(1E,3Z)-1-N'-(2-methylprop-1-enyl)-2-prop-1-en-2-yl-1-N'-propylpenta-1,3-diene-1,1-diamine;prop-1-ene?
The InChIKey is JBPOSEBFKFIELE-KLCNSASZSA-N. The full InChI is InChI=1S/C15H26N2.C3H6.2C2H6/c1-7-9-14(13(5)6)15(16)17(10-8-2)11-12(3)4;1-3-2;2*1-2/h7,9,11H,5,8,10,16H2,1-4,6H3;3H,1H2,2H3;2*1-2H3/b9-7-,15-14+;;;.
What are the key properties of ethane;(1E,3Z)-1-N'-(2-methylprop-1-enyl)-2-prop-1-en-2-yl-1-N'-propylpenta-1,3-diene-1,1-diamine;prop-1-ene?
ethane;(1E,3Z)-1-N'-(2-methylprop-1-enyl)-2-prop-1-en-2-yl-1-N'-propylpenta-1,3-diene-1,1-diamine;prop-1-ene has a molecular weight of 336.61 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E,3Z)-1-N'-(2-methylprop-1-enyl)-2-prop-1-en-2-yl-1-N'-propylpenta-1,3-diene-1,1-diamine;prop-1-ene is sourced from PubChem (CID 176678326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).