N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide;ethane

C27H36N2 — CID 177191968

IUPACN-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide;ethane
SMILESC#C/C(=N\C=C/C(=C)/C(C#CC)=C/C=C\C)N/C(=C/C(=C)C(C)C)C(=C)C.CC
InChIInChI=1S/C25H30N2.C2H6/c1-10-13-15-23(14-11-2)21(8)16-17-26-25(12-3)27-24(20(6)7)18-22(9)19(4)5;1-2/h3,10,13,15-19H,6,8-9H2,1-2,4-5,7H3,(H,26,27);1-2H3/b13-10-,17-16-,23-15+,24-18+;
InChIKeyVLJNJGWUUZVCSZ-ZJQIETDMSA-N
MW388.60 g/mol
LogP6.90
Rot. Bonds8

About N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide;ethane

N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide;ethane (PubChem CID 177191968) has the molecular formula C27H36N2 and a molecular weight of 388.60 g/mol. Its IUPAC name is N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide;ethane.

Molecular Properties

Compound NameN-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide;ethane
PubChem CID177191968
Molecular FormulaC27H36N2
Molecular Weight388.60 g/mol
Exact Mass388.29
IUPAC NameN-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide;ethane
SMILESC#C/C(=N\C=C/C(=C)/C(C#CC)=C/C=C\C)N/C(=C/C(=C)C(C)C)C(=C)C.CC
InChIInChI=1S/C25H30N2.C2H6/c1-10-13-15-23(14-11-2)21(8)16-17-26-25(12-3)27-24(20(6)7)18-22(9)19(4)5;1-2/h3,10,13,15-19H,6,8-9H2,1-2,4-5,7H3,(H,26,27);1-2H3/b13-10-,17-16-,23-15+,24-18+;
InChIKeyVLJNJGWUUZVCSZ-ZJQIETDMSA-N
XLogP6.90
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N'-ethenyl-2-prop-1-enyl-N-[(E)-3,5,7-trimethyldec-4-en-4-yl]pent-2-en-4-ynimidamide
CID 123310112
N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide
CID 177191969

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide;ethane?
The IUPAC name of N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide;ethane (CID 177191968) is N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide;ethane.
What is the SMILES notation for N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide;ethane?
The canonical SMILES for N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide;ethane is C#C/C(=N\C=C/C(=C)/C(C#CC)=C/C=C\C)N/C(=C/C(=C)C(C)C)C(=C)C.CC.
What is the InChIKey of N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide;ethane?
The InChIKey is VLJNJGWUUZVCSZ-ZJQIETDMSA-N. The full InChI is InChI=1S/C25H30N2.C2H6/c1-10-13-15-23(14-11-2)21(8)16-17-26-25(12-3)27-24(20(6)7)18-22(9)19(4)5;1-2/h3,10,13,15-19H,6,8-9H2,1-2,4-5,7H3,(H,26,27);1-2H3/b13-10-,17-16-,23-15+,24-18+;.
What are the key properties of N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide;ethane?
N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide;ethane has a molecular weight of 388.60 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-2,6-dimethyl-5-methylidenehepta-1,3-dien-3-yl]-N'-[(1Z,4Z,6Z)-3-methylidene-4-prop-1-ynylocta-1,4,6-trienyl]prop-2-ynimidamide;ethane is sourced from PubChem (CID 177191968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).