N'-[(3E,5Z)-3,7-dimethylocta-1,3,5-trien-2-yl]-N'-methyl-N-[3-(6-methylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]methanediamine

C22H34N2 — CID 146396091

IUPACN'-[(3E,5Z)-3,7-dimethylocta-1,3,5-trien-2-yl]-N'-methyl-N-[3-(6-methylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]methanediamine
SMILESC=C(CC1=CCCC=C1C)NCN(C)C(=C)/C(C)=C/C=C\C(C)C
InChIInChI=1S/C22H34N2/c1-17(2)11-10-13-18(3)21(6)24(7)16-23-20(5)15-22-14-9-8-12-19(22)4/h10-14,17,23H,5-6,8-9,15-16H2,1-4,7H3/b11-10-,18-13+
InChIKeyLTXDPHYZIKTPDZ-UMYNCADFSA-N
MW326.53 g/mol
LogP5.71
Rot. Bonds9

About N'-[(3E,5Z)-3,7-dimethylocta-1,3,5-trien-2-yl]-N'-methyl-N-[3-(6-methylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]methanediamine

N'-[(3E,5Z)-3,7-dimethylocta-1,3,5-trien-2-yl]-N'-methyl-N-[3-(6-methylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]methanediamine (PubChem CID 146396091) has the molecular formula C22H34N2 and a molecular weight of 326.53 g/mol. Its IUPAC name is N'-[(3E,5Z)-3,7-dimethylocta-1,3,5-trien-2-yl]-N'-methyl-N-[3-(6-methylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]methanediamine.

Molecular Properties

Compound NameN'-[(3E,5Z)-3,7-dimethylocta-1,3,5-trien-2-yl]-N'-methyl-N-[3-(6-methylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]methanediamine
PubChem CID146396091
Molecular FormulaC22H34N2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC NameN'-[(3E,5Z)-3,7-dimethylocta-1,3,5-trien-2-yl]-N'-methyl-N-[3-(6-methylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]methanediamine
SMILESC=C(CC1=CCCC=C1C)NCN(C)C(=C)/C(C)=C/C=C\C(C)C
InChIInChI=1S/C22H34N2/c1-17(2)11-10-13-18(3)21(6)24(7)16-23-20(5)15-22-14-9-8-12-19(22)4/h10-14,17,23H,5-6,8-9,15-16H2,1-4,7H3/b11-10-,18-13+
InChIKeyLTXDPHYZIKTPDZ-UMYNCADFSA-N
XLogP5.71
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.53
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3E,5Z)-3,7-dimethylocta-1,3,5-trien-2-yl]-N'-methyl-N-[3-(6-methylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]methanediamine?
The IUPAC name of N'-[(3E,5Z)-3,7-dimethylocta-1,3,5-trien-2-yl]-N'-methyl-N-[3-(6-methylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]methanediamine (CID 146396091) is N'-[(3E,5Z)-3,7-dimethylocta-1,3,5-trien-2-yl]-N'-methyl-N-[3-(6-methylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]methanediamine.
What is the SMILES notation for N'-[(3E,5Z)-3,7-dimethylocta-1,3,5-trien-2-yl]-N'-methyl-N-[3-(6-methylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]methanediamine?
The canonical SMILES for N'-[(3E,5Z)-3,7-dimethylocta-1,3,5-trien-2-yl]-N'-methyl-N-[3-(6-methylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]methanediamine is C=C(CC1=CCCC=C1C)NCN(C)C(=C)/C(C)=C/C=C\C(C)C.
What is the InChIKey of N'-[(3E,5Z)-3,7-dimethylocta-1,3,5-trien-2-yl]-N'-methyl-N-[3-(6-methylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]methanediamine?
The InChIKey is LTXDPHYZIKTPDZ-UMYNCADFSA-N. The full InChI is InChI=1S/C22H34N2/c1-17(2)11-10-13-18(3)21(6)24(7)16-23-20(5)15-22-14-9-8-12-19(22)4/h10-14,17,23H,5-6,8-9,15-16H2,1-4,7H3/b11-10-,18-13+.
What are the key properties of N'-[(3E,5Z)-3,7-dimethylocta-1,3,5-trien-2-yl]-N'-methyl-N-[3-(6-methylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]methanediamine?
N'-[(3E,5Z)-3,7-dimethylocta-1,3,5-trien-2-yl]-N'-methyl-N-[3-(6-methylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]methanediamine has a molecular weight of 326.53 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E,5Z)-3,7-dimethylocta-1,3,5-trien-2-yl]-N'-methyl-N-[3-(6-methylcyclohexa-1,5-dien-1-yl)prop-1-en-2-yl]methanediamine is sourced from PubChem (CID 146396091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).