(4Z,5Z)-1-N-[1-[[2-(cyclopropen-1-yl)-2-(dimethylamino)ethyl]amino]ethenyl]-4-ethylidene-2-N,2-N-dimethylocta-5,7-diene-1,2-diamine

C21H36N4 — CID 135214431

IUPAC(4Z,5Z)-1-N-[1-[[2-(cyclopropen-1-yl)-2-(dimethylamino)ethyl]amino]ethenyl]-4-ethylidene-2-N,2-N-dimethylocta-5,7-diene-1,2-diamine
SMILESC=C/C=C\C(=C/C)CC(CNC(=C)NCC(C1=CC1)N(C)C)N(C)C
InChIInChI=1S/C21H36N4/c1-8-10-11-18(9-2)14-20(24(4)5)15-22-17(3)23-16-21(25(6)7)19-12-13-19/h8-12,20-23H,1,3,13-16H2,2,4-7H3/b11-10-,18-9+
InChIKeyWGBHMESKRGZQSW-NMJQTSBXSA-N
MW344.55 g/mol
LogP2.91
Rot. Bonds13

About (4Z,5Z)-1-N-[1-[[2-(cyclopropen-1-yl)-2-(dimethylamino)ethyl]amino]ethenyl]-4-ethylidene-2-N,2-N-dimethylocta-5,7-diene-1,2-diamine

(4Z,5Z)-1-N-[1-[[2-(cyclopropen-1-yl)-2-(dimethylamino)ethyl]amino]ethenyl]-4-ethylidene-2-N,2-N-dimethylocta-5,7-diene-1,2-diamine (PubChem CID 135214431) has the molecular formula C21H36N4 and a molecular weight of 344.55 g/mol. Its IUPAC name is (4Z,5Z)-1-N-[1-[[2-(cyclopropen-1-yl)-2-(dimethylamino)ethyl]amino]ethenyl]-4-ethylidene-2-N,2-N-dimethylocta-5,7-diene-1,2-diamine.

Molecular Properties

Compound Name(4Z,5Z)-1-N-[1-[[2-(cyclopropen-1-yl)-2-(dimethylamino)ethyl]amino]ethenyl]-4-ethylidene-2-N,2-N-dimethylocta-5,7-diene-1,2-diamine
PubChem CID135214431
Molecular FormulaC21H36N4
Molecular Weight344.55 g/mol
Exact Mass344.29
IUPAC Name(4Z,5Z)-1-N-[1-[[2-(cyclopropen-1-yl)-2-(dimethylamino)ethyl]amino]ethenyl]-4-ethylidene-2-N,2-N-dimethylocta-5,7-diene-1,2-diamine
SMILESC=C/C=C\C(=C/C)CC(CNC(=C)NCC(C1=CC1)N(C)C)N(C)C
InChIInChI=1S/C21H36N4/c1-8-10-11-18(9-2)14-20(24(4)5)15-22-17(3)23-16-21(25(6)7)19-12-13-19/h8-12,20-23H,1,3,13-16H2,2,4-7H3/b11-10-,18-9+
InChIKeyWGBHMESKRGZQSW-NMJQTSBXSA-N
XLogP2.91
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,5Z)-1-N-[1-[[2-(cyclopropen-1-yl)-2-(dimethylamino)ethyl]amino]ethenyl]-4-ethylidene-2-N,2-N-dimethylocta-5,7-diene-1,2-diamine?
The IUPAC name of (4Z,5Z)-1-N-[1-[[2-(cyclopropen-1-yl)-2-(dimethylamino)ethyl]amino]ethenyl]-4-ethylidene-2-N,2-N-dimethylocta-5,7-diene-1,2-diamine (CID 135214431) is (4Z,5Z)-1-N-[1-[[2-(cyclopropen-1-yl)-2-(dimethylamino)ethyl]amino]ethenyl]-4-ethylidene-2-N,2-N-dimethylocta-5,7-diene-1,2-diamine.
What is the SMILES notation for (4Z,5Z)-1-N-[1-[[2-(cyclopropen-1-yl)-2-(dimethylamino)ethyl]amino]ethenyl]-4-ethylidene-2-N,2-N-dimethylocta-5,7-diene-1,2-diamine?
The canonical SMILES for (4Z,5Z)-1-N-[1-[[2-(cyclopropen-1-yl)-2-(dimethylamino)ethyl]amino]ethenyl]-4-ethylidene-2-N,2-N-dimethylocta-5,7-diene-1,2-diamine is C=C/C=C\C(=C/C)CC(CNC(=C)NCC(C1=CC1)N(C)C)N(C)C.
What is the InChIKey of (4Z,5Z)-1-N-[1-[[2-(cyclopropen-1-yl)-2-(dimethylamino)ethyl]amino]ethenyl]-4-ethylidene-2-N,2-N-dimethylocta-5,7-diene-1,2-diamine?
The InChIKey is WGBHMESKRGZQSW-NMJQTSBXSA-N. The full InChI is InChI=1S/C21H36N4/c1-8-10-11-18(9-2)14-20(24(4)5)15-22-17(3)23-16-21(25(6)7)19-12-13-19/h8-12,20-23H,1,3,13-16H2,2,4-7H3/b11-10-,18-9+.
What are the key properties of (4Z,5Z)-1-N-[1-[[2-(cyclopropen-1-yl)-2-(dimethylamino)ethyl]amino]ethenyl]-4-ethylidene-2-N,2-N-dimethylocta-5,7-diene-1,2-diamine?
(4Z,5Z)-1-N-[1-[[2-(cyclopropen-1-yl)-2-(dimethylamino)ethyl]amino]ethenyl]-4-ethylidene-2-N,2-N-dimethylocta-5,7-diene-1,2-diamine has a molecular weight of 344.55 g/mol, XLogP of 2.91, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5Z)-1-N-[1-[[2-(cyclopropen-1-yl)-2-(dimethylamino)ethyl]amino]ethenyl]-4-ethylidene-2-N,2-N-dimethylocta-5,7-diene-1,2-diamine is sourced from PubChem (CID 135214431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).