ethane;3-N-[(Z)-3-(2-ethyliminoethyl)pent-3-enyl]-1-N-methyl-2-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]hexane-1,3-diamine

C26H49N3 — CID 143825821

IUPACethane;3-N-[(Z)-3-(2-ethyliminoethyl)pent-3-enyl]-1-N-methyl-2-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]hexane-1,3-diamine
SMILESC=C(/C=C\C=C(C)C)C(CNC)C(CCC)NCC/C(=C/C)C/C=N/CC.CC
InChIInChI=1S/C24H43N3.C2H6/c1-8-12-24(27-18-16-22(9-2)15-17-26-10-3)23(19-25-7)21(6)14-11-13-20(4)5;1-2/h9,11,13-14,17,23-25,27H,6,8,10,12,15-16,18-19H2,1-5,7H3;1-2H3/b14-11-,22-9+,26-17+;
InChIKeyNUJINYBUMUXOJB-HHIAHRMVSA-N
MW403.70 g/mol
LogP6.50
Rot. Bonds15

About ethane;3-N-[(Z)-3-(2-ethyliminoethyl)pent-3-enyl]-1-N-methyl-2-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]hexane-1,3-diamine

ethane;3-N-[(Z)-3-(2-ethyliminoethyl)pent-3-enyl]-1-N-methyl-2-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]hexane-1,3-diamine (PubChem CID 143825821) has the molecular formula C26H49N3 and a molecular weight of 403.70 g/mol. Its IUPAC name is ethane;3-N-[(Z)-3-(2-ethyliminoethyl)pent-3-enyl]-1-N-methyl-2-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]hexane-1,3-diamine.

Molecular Properties

Compound Nameethane;3-N-[(Z)-3-(2-ethyliminoethyl)pent-3-enyl]-1-N-methyl-2-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]hexane-1,3-diamine
PubChem CID143825821
Molecular FormulaC26H49N3
Molecular Weight403.70 g/mol
Exact Mass403.39
IUPAC Nameethane;3-N-[(Z)-3-(2-ethyliminoethyl)pent-3-enyl]-1-N-methyl-2-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]hexane-1,3-diamine
SMILESC=C(/C=C\C=C(C)C)C(CNC)C(CCC)NCC/C(=C/C)C/C=N/CC.CC
InChIInChI=1S/C24H43N3.C2H6/c1-8-12-24(27-18-16-22(9-2)15-17-26-10-3)23(19-25-7)21(6)14-11-13-20(4)5;1-2/h9,11,13-14,17,23-25,27H,6,8,10,12,15-16,18-19H2,1-5,7H3;1-2H3/b14-11-,22-9+,26-17+;
InChIKeyNUJINYBUMUXOJB-HHIAHRMVSA-N
XLogP6.50
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.70
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 169644117
5-Cycloundec-5-en-1-yl-1,4-diazacycloundec-11-ene
CID 70378160
12-(4-butyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(Z,3Z)-3-prop-2-enylidenehept-1-enyl]dodecan-1-amine
CID 89108632
12-(4-propyl-3,4-dihydropyridin-1-ium-1-yl)-N-[(1Z,3Z)-3-propylhexa-1,3,5-trienyl]dodecan-1-amine
CID 89108640
3-N-(2-cyclohex-3-en-1-yl-4-methylcyclohexen-1-yl)-5-iminopentane-1,3-diamine
CID 89395409
1-N-[(Z,3E)-3-(2-iminoethylidene)hex-4-en-2-yl]-1,2,8,8a-tetrahydronaphthalene-1,8-diamine
CID 89643452
N-methyl-1-[6-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]cyclohexa-1,5-dien-1-yl]ethanamine
CID 91045781
N,2-dimethyl-3-[(3Z)-4-[1-(2-methylpropyl)piperidin-4-yl]hepta-1,3-dien-3-yl]iminopropan-1-amine
CID 91241257
25a-Methyl-2,21a,25a,29a-tetrazabicyclo[117.11.3]tritriacontahecta-19a(33a),29a(30a),31a(32a)-triene
CID 91343568
2-ethyl-2-(ethylideneamino)-N'-[(8-methyl-1,5-diazacycloundec-8-en-3-yl)methyl]-4-methylidenehexane-1,6-diamine
CID 123321481
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CID 123691013

Frequently Asked Questions

What is the IUPAC name of ethane;3-N-[(Z)-3-(2-ethyliminoethyl)pent-3-enyl]-1-N-methyl-2-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]hexane-1,3-diamine?
The IUPAC name of ethane;3-N-[(Z)-3-(2-ethyliminoethyl)pent-3-enyl]-1-N-methyl-2-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]hexane-1,3-diamine (CID 143825821) is ethane;3-N-[(Z)-3-(2-ethyliminoethyl)pent-3-enyl]-1-N-methyl-2-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]hexane-1,3-diamine.
What is the SMILES notation for ethane;3-N-[(Z)-3-(2-ethyliminoethyl)pent-3-enyl]-1-N-methyl-2-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]hexane-1,3-diamine?
The canonical SMILES for ethane;3-N-[(Z)-3-(2-ethyliminoethyl)pent-3-enyl]-1-N-methyl-2-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]hexane-1,3-diamine is C=C(/C=C\C=C(C)C)C(CNC)C(CCC)NCC/C(=C/C)C/C=N/CC.CC.
What is the InChIKey of ethane;3-N-[(Z)-3-(2-ethyliminoethyl)pent-3-enyl]-1-N-methyl-2-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]hexane-1,3-diamine?
The InChIKey is NUJINYBUMUXOJB-HHIAHRMVSA-N. The full InChI is InChI=1S/C24H43N3.C2H6/c1-8-12-24(27-18-16-22(9-2)15-17-26-10-3)23(19-25-7)21(6)14-11-13-20(4)5;1-2/h9,11,13-14,17,23-25,27H,6,8,10,12,15-16,18-19H2,1-5,7H3;1-2H3/b14-11-,22-9+,26-17+;.
What are the key properties of ethane;3-N-[(Z)-3-(2-ethyliminoethyl)pent-3-enyl]-1-N-methyl-2-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]hexane-1,3-diamine?
ethane;3-N-[(Z)-3-(2-ethyliminoethyl)pent-3-enyl]-1-N-methyl-2-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]hexane-1,3-diamine has a molecular weight of 403.70 g/mol, XLogP of 6.50, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-N-[(Z)-3-(2-ethyliminoethyl)pent-3-enyl]-1-N-methyl-2-[(3Z)-6-methylhepta-1,3,5-trien-2-yl]hexane-1,3-diamine is sourced from PubChem (CID 143825821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).