N-(1,2-dihydropyridin-2-ylmethyl)-N-[(E,2E)-2-ethylidenehept-3-enyl]-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine

C31H44N4 — CID 172578940

IUPACN-(1,2-dihydropyridin-2-ylmethyl)-N-[(E,2E)-2-ethylidenehept-3-enyl]-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
SMILESC=C/C=C\C=C(/C)CN(CCN(CC(/C=C/CCC)=C/C)CC1C=CC=CN1)Cc1ccccn1
InChIInChI=1S/C31H44N4/c1-5-8-10-16-28(4)24-34(26-30-18-12-14-20-32-30)22-23-35(27-31-19-13-15-21-33-31)25-29(7-3)17-11-9-6-2/h5,7-8,10-21,31,33H,1,6,9,22-27H2,2-4H3/b10-8-,17-11+,28-16+,29-7+
InChIKeyHEBWCYNQMNSAGZ-SMNUAVRXSA-N
MW472.72 g/mol
LogP6.22
Rot. Bonds16

About N-(1,2-dihydropyridin-2-ylmethyl)-N-[(E,2E)-2-ethylidenehept-3-enyl]-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine

N-(1,2-dihydropyridin-2-ylmethyl)-N-[(E,2E)-2-ethylidenehept-3-enyl]-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine (PubChem CID 172578940) has the molecular formula C31H44N4 and a molecular weight of 472.72 g/mol. Its IUPAC name is N-(1,2-dihydropyridin-2-ylmethyl)-N-[(E,2E)-2-ethylidenehept-3-enyl]-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(1,2-dihydropyridin-2-ylmethyl)-N-[(E,2E)-2-ethylidenehept-3-enyl]-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
PubChem CID172578940
Molecular FormulaC31H44N4
Molecular Weight472.72 g/mol
Exact Mass472.36
IUPAC NameN-(1,2-dihydropyridin-2-ylmethyl)-N-[(E,2E)-2-ethylidenehept-3-enyl]-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
SMILESC=C/C=C\C=C(/C)CN(CCN(CC(/C=C/CCC)=C/C)CC1C=CC=CN1)Cc1ccccn1
InChIInChI=1S/C31H44N4/c1-5-8-10-16-28(4)24-34(26-30-18-12-14-20-32-30)22-23-35(27-31-19-13-15-21-33-31)25-29(7-3)17-11-9-6-2/h5,7-8,10-21,31,33H,1,6,9,22-27H2,2-4H3/b10-8-,17-11+,28-16+,29-7+
InChIKeyHEBWCYNQMNSAGZ-SMNUAVRXSA-N
XLogP6.22
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.72
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E,4Z)-2-methyl-N,N-bis(pyridin-2-ylmethyl)hepta-2,4,6-trien-1-amine
CID 142289230
ethyl 2-[[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-(pyridin-2-ylmethyl)amino]acetate
CID 142301368
N'-[(3Z)-3-methylhexa-3,5-dienyl]-N'-(pyridin-2-ylmethyl)butane-1,4-diamine
CID 142954194
copper;bis(N'-[2-(dimethylamino)ethyl]-N,N-dimethyl-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine);hydrogen peroxide
CID 58058036
N'-[(Z)-2-ethyliminopent-3-enyl]-N,N,N'-tris(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 169201494
ethane;2-[(3Z,5E)-6-methyl-2-methylidene-7-pyridin-2-ylhepta-3,5-dienyl]pyridine
CID 172578813
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
[ethyl(pyridin-2-ylmethyl)amino]methanol
CID 20707216
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
N-[1-[butyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine
CID 71426067
N'-[2-[2-aminoethyl(pyridin-2-ylmethyl)amino]ethyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 141183733
2-[[2-[2-hydroxyethyl(pyridin-2-ylmethyl)amino]ethyl-(pyridin-2-ylmethyl)amino]methyl]phenol
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Frequently Asked Questions

What is the IUPAC name of N-(1,2-dihydropyridin-2-ylmethyl)-N-[(E,2E)-2-ethylidenehept-3-enyl]-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine?
The IUPAC name of N-(1,2-dihydropyridin-2-ylmethyl)-N-[(E,2E)-2-ethylidenehept-3-enyl]-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine (CID 172578940) is N-(1,2-dihydropyridin-2-ylmethyl)-N-[(E,2E)-2-ethylidenehept-3-enyl]-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for N-(1,2-dihydropyridin-2-ylmethyl)-N-[(E,2E)-2-ethylidenehept-3-enyl]-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for N-(1,2-dihydropyridin-2-ylmethyl)-N-[(E,2E)-2-ethylidenehept-3-enyl]-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine is C=C/C=C\C=C(/C)CN(CCN(CC(/C=C/CCC)=C/C)CC1C=CC=CN1)Cc1ccccn1.
What is the InChIKey of N-(1,2-dihydropyridin-2-ylmethyl)-N-[(E,2E)-2-ethylidenehept-3-enyl]-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine?
The InChIKey is HEBWCYNQMNSAGZ-SMNUAVRXSA-N. The full InChI is InChI=1S/C31H44N4/c1-5-8-10-16-28(4)24-34(26-30-18-12-14-20-32-30)22-23-35(27-31-19-13-15-21-33-31)25-29(7-3)17-11-9-6-2/h5,7-8,10-21,31,33H,1,6,9,22-27H2,2-4H3/b10-8-,17-11+,28-16+,29-7+.
What are the key properties of N-(1,2-dihydropyridin-2-ylmethyl)-N-[(E,2E)-2-ethylidenehept-3-enyl]-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine?
N-(1,2-dihydropyridin-2-ylmethyl)-N-[(E,2E)-2-ethylidenehept-3-enyl]-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 472.72 g/mol, XLogP of 6.22, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dihydropyridin-2-ylmethyl)-N-[(E,2E)-2-ethylidenehept-3-enyl]-N'-[(2E,4Z)-2-methylhepta-2,4,6-trienyl]-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 172578940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).