N-(cyclohexa-1,5-dien-1-ylmethyl)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N,N'-diethylmethanediamine;ethane

C23H42N2 — CID 145107087

IUPACN-(cyclohexa-1,5-dien-1-ylmethyl)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N,N'-diethylmethanediamine;ethane
SMILESC=C/C=C(\C=C)CN(CC)CN(CC)CC1=CCCC=C1.CC.CC
InChIInChI=1S/C19H30N2.2C2H6/c1-5-12-18(6-2)15-20(7-3)17-21(8-4)16-19-13-10-9-11-14-19;2*1-2/h5-6,10,12-14H,1-2,7-9,11,15-17H2,3-4H3;2*1-2H3/b18-12+;;
InChIKeyIJVWLAUFIFVOHK-JKXROLASSA-N
MW346.60 g/mol
LogP6.21
Rot. Bonds10

About N-(cyclohexa-1,5-dien-1-ylmethyl)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N,N'-diethylmethanediamine;ethane

N-(cyclohexa-1,5-dien-1-ylmethyl)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N,N'-diethylmethanediamine;ethane (PubChem CID 145107087) has the molecular formula C23H42N2 and a molecular weight of 346.60 g/mol. Its IUPAC name is N-(cyclohexa-1,5-dien-1-ylmethyl)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N,N'-diethylmethanediamine;ethane.

Molecular Properties

Compound NameN-(cyclohexa-1,5-dien-1-ylmethyl)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N,N'-diethylmethanediamine;ethane
PubChem CID145107087
Molecular FormulaC23H42N2
Molecular Weight346.60 g/mol
Exact Mass346.33
IUPAC NameN-(cyclohexa-1,5-dien-1-ylmethyl)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N,N'-diethylmethanediamine;ethane
SMILESC=C/C=C(\C=C)CN(CC)CN(CC)CC1=CCCC=C1.CC.CC
InChIInChI=1S/C19H30N2.2C2H6/c1-5-12-18(6-2)15-20(7-3)17-21(8-4)16-19-13-10-9-11-14-19;2*1-2/h5-6,10,12-14H,1-2,7-9,11,15-17H2,3-4H3;2*1-2H3/b18-12+;;
InChIKeyIJVWLAUFIFVOHK-JKXROLASSA-N
XLogP6.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 56.21
H-Bond Donors ≤ 50
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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Related Compounds

1-[(2Z,4Z,6Z,8Z)-cyclonona-2,4,6,8-tetraen-1-ylidene]-N',N'-diethyl-N,N-dimethylmethanediamine
CID 13484281
E-1-Dimethylamino-N,N-Diethylgeranylamin
CID 129890807
magnesium;N,N,N',N'-tetramethyl-1-phenylmethanediamine;chloride
CID 11736521
chromium(2+);bis(N-(phenylmethyl)-N-propylpropan-1-amine)
CID 21399618
magnesium;N,N,N',N'-tetramethyl-1-phenylmethanediamine;bromide
CID 21696429
[5-[(E)-but-1-enyl]-4-[(Z)-prop-1-enyl]-3,6-dihydro-2H-pyridin-1-yl]methanamine
CID 70309386
Dibutyl-(cyclohexa-1,5-dien-1-ylmethyl)-propylazanium
CID 70905170
3-ethylidene-N,N,1,5-tetramethyl-2,6-dihydropyridin-2-amine
CID 123291241
1,8-Dimethyl-2,3,7,8a-tetrahydro-1,8-naphthyridine
CID 123778151
(3Z,6E)-1-N'-ethyl-1-N',6-dimethyl-2,5-dimethylidene-1-N-prop-2-enyldeca-3,6-diene-1,1-diamine
CID 124142836
(2E)-1,3-dimethyl-2-[(4E)-4-methylhexa-1,4-dien-3-ylidene]-4H-pyrimidine
CID 134594210
1-methyl-3-[2-[(4E)-4-pent-4-enylidenecyclohexa-1,5-dien-1-yl]ethyl]-1,3-diazetidine
CID 137382322

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N,N'-diethylmethanediamine;ethane?
The IUPAC name of N-(cyclohexa-1,5-dien-1-ylmethyl)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N,N'-diethylmethanediamine;ethane (CID 145107087) is N-(cyclohexa-1,5-dien-1-ylmethyl)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N,N'-diethylmethanediamine;ethane.
What is the SMILES notation for N-(cyclohexa-1,5-dien-1-ylmethyl)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N,N'-diethylmethanediamine;ethane?
The canonical SMILES for N-(cyclohexa-1,5-dien-1-ylmethyl)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N,N'-diethylmethanediamine;ethane is C=C/C=C(\C=C)CN(CC)CN(CC)CC1=CCCC=C1.CC.CC.
What is the InChIKey of N-(cyclohexa-1,5-dien-1-ylmethyl)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N,N'-diethylmethanediamine;ethane?
The InChIKey is IJVWLAUFIFVOHK-JKXROLASSA-N. The full InChI is InChI=1S/C19H30N2.2C2H6/c1-5-12-18(6-2)15-20(7-3)17-21(8-4)16-19-13-10-9-11-14-19;2*1-2/h5-6,10,12-14H,1-2,7-9,11,15-17H2,3-4H3;2*1-2H3/b18-12+;;.
What are the key properties of N-(cyclohexa-1,5-dien-1-ylmethyl)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N,N'-diethylmethanediamine;ethane?
N-(cyclohexa-1,5-dien-1-ylmethyl)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N,N'-diethylmethanediamine;ethane has a molecular weight of 346.60 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,5-dien-1-ylmethyl)-N'-[(2E)-2-ethenylpenta-2,4-dienyl]-N,N'-diethylmethanediamine;ethane is sourced from PubChem (CID 145107087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).