N-[(6Z,9Z,12Z,15Z,18Z)-henicosa-1,6,9,12,15,18-hexaen-2-yl]-N'-[3-[(Z)-2-(methylamino)prop-1-enyl]iminobut-1-en-2-yl]ethane-1,2-diamine

C31H50N4 — CID 130374612

IUPACN-[(6Z,9Z,12Z,15Z,18Z)-henicosa-1,6,9,12,15,18-hexaen-2-yl]-N'-[3-[(Z)-2-(methylamino)prop-1-enyl]iminobut-1-en-2-yl]ethane-1,2-diamine
SMILESC=C(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)NCCNC(=C)/C(C)=N/C=C(/C)NC
InChIInChI=1S/C31H50N4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(2)33-25-26-34-30(4)31(5)35-27-29(3)32-6/h8-9,11-12,14-15,17-18,20-21,27,32-34H,2,4,7,10,13,16,19,22-26H2,1,3,5-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,29-27-,35-31+
InChIKeyCXAPKFVWNUWLFK-NYACQADKSA-N
MW478.77 g/mol
LogP7.66
Rot. Bonds21

About N-[(6Z,9Z,12Z,15Z,18Z)-henicosa-1,6,9,12,15,18-hexaen-2-yl]-N'-[3-[(Z)-2-(methylamino)prop-1-enyl]iminobut-1-en-2-yl]ethane-1,2-diamine

N-[(6Z,9Z,12Z,15Z,18Z)-henicosa-1,6,9,12,15,18-hexaen-2-yl]-N'-[3-[(Z)-2-(methylamino)prop-1-enyl]iminobut-1-en-2-yl]ethane-1,2-diamine (PubChem CID 130374612) has the molecular formula C31H50N4 and a molecular weight of 478.77 g/mol. Its IUPAC name is N-[(6Z,9Z,12Z,15Z,18Z)-henicosa-1,6,9,12,15,18-hexaen-2-yl]-N'-[3-[(Z)-2-(methylamino)prop-1-enyl]iminobut-1-en-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(6Z,9Z,12Z,15Z,18Z)-henicosa-1,6,9,12,15,18-hexaen-2-yl]-N'-[3-[(Z)-2-(methylamino)prop-1-enyl]iminobut-1-en-2-yl]ethane-1,2-diamine
PubChem CID130374612
Molecular FormulaC31H50N4
Molecular Weight478.77 g/mol
Exact Mass478.40
IUPAC NameN-[(6Z,9Z,12Z,15Z,18Z)-henicosa-1,6,9,12,15,18-hexaen-2-yl]-N'-[3-[(Z)-2-(methylamino)prop-1-enyl]iminobut-1-en-2-yl]ethane-1,2-diamine
SMILESC=C(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)NCCNC(=C)/C(C)=N/C=C(/C)NC
InChIInChI=1S/C31H50N4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(2)33-25-26-34-30(4)31(5)35-27-29(3)32-6/h8-9,11-12,14-15,17-18,20-21,27,32-34H,2,4,7,10,13,16,19,22-26H2,1,3,5-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,29-27-,35-31+
InChIKeyCXAPKFVWNUWLFK-NYACQADKSA-N
XLogP7.66
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.77
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(6Z,9Z,12Z,15Z,18Z)-henicosa-1,6,9,12,15,18-hexaen-2-yl]-N'-[3-[(Z)-2-(methylamino)prop-1-enyl]iminobut-1-en-2-yl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(6Z,9Z,12Z,15Z,18Z)-henicosa-1,6,9,12,15,18-hexaen-2-yl]-N'-[3-[(Z)-2-(methylamino)prop-1-enyl]iminobut-1-en-2-yl]ethane-1,2-diamine?
The IUPAC name of N-[(6Z,9Z,12Z,15Z,18Z)-henicosa-1,6,9,12,15,18-hexaen-2-yl]-N'-[3-[(Z)-2-(methylamino)prop-1-enyl]iminobut-1-en-2-yl]ethane-1,2-diamine (CID 130374612) is N-[(6Z,9Z,12Z,15Z,18Z)-henicosa-1,6,9,12,15,18-hexaen-2-yl]-N'-[3-[(Z)-2-(methylamino)prop-1-enyl]iminobut-1-en-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N-[(6Z,9Z,12Z,15Z,18Z)-henicosa-1,6,9,12,15,18-hexaen-2-yl]-N'-[3-[(Z)-2-(methylamino)prop-1-enyl]iminobut-1-en-2-yl]ethane-1,2-diamine?
The canonical SMILES for N-[(6Z,9Z,12Z,15Z,18Z)-henicosa-1,6,9,12,15,18-hexaen-2-yl]-N'-[3-[(Z)-2-(methylamino)prop-1-enyl]iminobut-1-en-2-yl]ethane-1,2-diamine is C=C(CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)NCCNC(=C)/C(C)=N/C=C(/C)NC.
What is the InChIKey of N-[(6Z,9Z,12Z,15Z,18Z)-henicosa-1,6,9,12,15,18-hexaen-2-yl]-N'-[3-[(Z)-2-(methylamino)prop-1-enyl]iminobut-1-en-2-yl]ethane-1,2-diamine?
The InChIKey is CXAPKFVWNUWLFK-NYACQADKSA-N. The full InChI is InChI=1S/C31H50N4/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(2)33-25-26-34-30(4)31(5)35-27-29(3)32-6/h8-9,11-12,14-15,17-18,20-21,27,32-34H,2,4,7,10,13,16,19,22-26H2,1,3,5-6H3/b9-8-,12-11-,15-14-,18-17-,21-20-,29-27-,35-31+.
What are the key properties of N-[(6Z,9Z,12Z,15Z,18Z)-henicosa-1,6,9,12,15,18-hexaen-2-yl]-N'-[3-[(Z)-2-(methylamino)prop-1-enyl]iminobut-1-en-2-yl]ethane-1,2-diamine?
N-[(6Z,9Z,12Z,15Z,18Z)-henicosa-1,6,9,12,15,18-hexaen-2-yl]-N'-[3-[(Z)-2-(methylamino)prop-1-enyl]iminobut-1-en-2-yl]ethane-1,2-diamine has a molecular weight of 478.77 g/mol, XLogP of 7.66, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6Z,9Z,12Z,15Z,18Z)-henicosa-1,6,9,12,15,18-hexaen-2-yl]-N'-[3-[(Z)-2-(methylamino)prop-1-enyl]iminobut-1-en-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 130374612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).