N'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide

C21H30N2 — CID 145212764

IUPACN'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide
SMILESC=C/C(=C\C(C)=C/C)N(C)/C(CC)=N/C(C=C)=C(\C=C)C(=C)C
InChIInChI=1S/C21H30N2/c1-10-17(8)15-18(11-2)23(9)21(14-5)22-20(13-4)19(12-3)16(6)7/h10-13,15H,2-4,6,14H2,1,5,7-9H3/b17-10-,18-15+,20-19+,22-21+
InChIKeyXCIUFTYZUQSZSE-VRMIVYOASA-N
MW310.49 g/mol
LogP5.97
Rot. Bonds8

About N'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide

N'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide (PubChem CID 145212764) has the molecular formula C21H30N2 and a molecular weight of 310.49 g/mol. Its IUPAC name is N'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide.

Molecular Properties

Compound NameN'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide
PubChem CID145212764
Molecular FormulaC21H30N2
Molecular Weight310.49 g/mol
Exact Mass310.24
IUPAC NameN'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide
SMILESC=C/C(=C\C(C)=C/C)N(C)/C(CC)=N/C(C=C)=C(\C=C)C(=C)C
InChIInChI=1S/C21H30N2/c1-10-17(8)15-18(11-2)23(9)21(14-5)22-20(13-4)19(12-3)16(6)7/h10-13,15H,2-4,6,14H2,1,5,7-9H3/b17-10-,18-15+,20-19+,22-21+
InChIKeyXCIUFTYZUQSZSE-VRMIVYOASA-N
XLogP5.97
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.49
LogP ≤ 55.97
H-Bond Donors ≤ 50
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'}

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Related Compounds

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(E)-5-fluoro-N',2,5-trimethyl-N-(3-methylbut-1-en-2-yl)-4-methylidene-N-propylhex-2-enimidamide
CID 130439404
(3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine;ethane
CID 176970794
N,N-diethyl-5-methyl-3H-azepin-2-amine
CID 12218538
N,N-diethyl-3,5,7-trimethyl-3H-azepin-2-amine
CID 12218545
2-N,2-N-diethyl-5-N,5-N-dimethyl-3H-azepine-2,5-diamine
CID 134989134
(3E)-N-[(Z)-but-2-en-2-yl]-3-butylidene-1-methyl-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyrrol-2-imine
CID 176970795
1-(2,4-Dimethylbenzene-5-id-1-yl)-2,4,5-trimethyl-6-methylidenepyrimidine;tungsten
CID 59957624
1-N-butyl-1-(5-chloro-2-methylidene-1-pyridinyl)-2-ethylidene-3-N-methylpent-4-ene-1,3-diimine
CID 91153770
N,N-dimethyl-N'-(2-methylpenta-1,3-dien-3-yl)ethanimidamide
CID 91526316
1-ethyl-3,6-dimethyl-3H-pyrido[1,2-c]pyrimidine
CID 123161013
N-(3-ethylidene-6-methylideneocta-1,4-dien-2-yl)-N-methylethanimidamide
CID 123226625

Frequently Asked Questions

What is the IUPAC name of N'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide?
The IUPAC name of N'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide (CID 145212764) is N'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide.
What is the SMILES notation for N'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide?
The canonical SMILES for N'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide is C=C/C(=C\C(C)=C/C)N(C)/C(CC)=N/C(C=C)=C(\C=C)C(=C)C.
What is the InChIKey of N'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide?
The InChIKey is XCIUFTYZUQSZSE-VRMIVYOASA-N. The full InChI is InChI=1S/C21H30N2/c1-10-17(8)15-18(11-2)23(9)21(14-5)22-20(13-4)19(12-3)16(6)7/h10-13,15H,2-4,6,14H2,1,5,7-9H3/b17-10-,18-15+,20-19+,22-21+.
What are the key properties of N'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide?
N'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide has a molecular weight of 310.49 g/mol, XLogP of 5.97, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E)-4-ethenyl-5-methylhexa-1,3,5-trien-3-yl]-N-methyl-N-[(3E,5Z)-5-methylhepta-1,3,5-trien-3-yl]propanimidamide is sourced from PubChem (CID 145212764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).