(3Z)-2-N-(1-aminobut-3-enyl)-3-N-[(1Z,5Z)-7-methylocta-1,5,7-trienyl]-2-N-propylhexa-1,3,5-triene-2,3-diamine

C22H35N3 — CID 134318959

IUPAC(3Z)-2-N-(1-aminobut-3-enyl)-3-N-[(1Z,5Z)-7-methylocta-1,5,7-trienyl]-2-N-propylhexa-1,3,5-triene-2,3-diamine
SMILESC=C/C=C(\N/C=C\CC/C=C\C(=C)C)C(=C)N(CCC)C(N)CC=C
InChIInChI=1S/C22H35N3/c1-7-14-21(24-17-13-11-10-12-16-19(4)5)20(6)25(18-9-3)22(23)15-8-2/h7-8,12-14,16-17,22,24H,1-2,4,6,9-11,15,18,23H2,3,5H3/b16-12-,17-13-,21-14-
InChIKeyPSHMTANIVLODTQ-OZTQYPKUSA-N
MW341.54 g/mol
LogP5.16
Rot. Bonds14

About (3Z)-2-N-(1-aminobut-3-enyl)-3-N-[(1Z,5Z)-7-methylocta-1,5,7-trienyl]-2-N-propylhexa-1,3,5-triene-2,3-diamine

(3Z)-2-N-(1-aminobut-3-enyl)-3-N-[(1Z,5Z)-7-methylocta-1,5,7-trienyl]-2-N-propylhexa-1,3,5-triene-2,3-diamine (PubChem CID 134318959) has the molecular formula C22H35N3 and a molecular weight of 341.54 g/mol. Its IUPAC name is (3Z)-2-N-(1-aminobut-3-enyl)-3-N-[(1Z,5Z)-7-methylocta-1,5,7-trienyl]-2-N-propylhexa-1,3,5-triene-2,3-diamine.

Molecular Properties

Compound Name(3Z)-2-N-(1-aminobut-3-enyl)-3-N-[(1Z,5Z)-7-methylocta-1,5,7-trienyl]-2-N-propylhexa-1,3,5-triene-2,3-diamine
PubChem CID134318959
Molecular FormulaC22H35N3
Molecular Weight341.54 g/mol
Exact Mass341.28
IUPAC Name(3Z)-2-N-(1-aminobut-3-enyl)-3-N-[(1Z,5Z)-7-methylocta-1,5,7-trienyl]-2-N-propylhexa-1,3,5-triene-2,3-diamine
SMILESC=C/C=C(\N/C=C\CC/C=C\C(=C)C)C(=C)N(CCC)C(N)CC=C
InChIInChI=1S/C22H35N3/c1-7-14-21(24-17-13-11-10-12-16-19(4)5)20(6)25(18-9-3)22(23)15-8-2/h7-8,12-14,16-17,22,24H,1-2,4,6,9-11,15,18,23H2,3,5H3/b16-12-,17-13-,21-14-
InChIKeyPSHMTANIVLODTQ-OZTQYPKUSA-N
XLogP5.16
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z)-2-N-(1-aminobut-3-enyl)-3-N-[(1Z,5Z)-7-methylocta-1,5,7-trienyl]-2-N-propylhexa-1,3,5-triene-2,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-2-N-(1-aminobut-3-enyl)-3-N-[(1Z,5Z)-7-methylocta-1,5,7-trienyl]-2-N-propylhexa-1,3,5-triene-2,3-diamine?
The IUPAC name of (3Z)-2-N-(1-aminobut-3-enyl)-3-N-[(1Z,5Z)-7-methylocta-1,5,7-trienyl]-2-N-propylhexa-1,3,5-triene-2,3-diamine (CID 134318959) is (3Z)-2-N-(1-aminobut-3-enyl)-3-N-[(1Z,5Z)-7-methylocta-1,5,7-trienyl]-2-N-propylhexa-1,3,5-triene-2,3-diamine.
What is the SMILES notation for (3Z)-2-N-(1-aminobut-3-enyl)-3-N-[(1Z,5Z)-7-methylocta-1,5,7-trienyl]-2-N-propylhexa-1,3,5-triene-2,3-diamine?
The canonical SMILES for (3Z)-2-N-(1-aminobut-3-enyl)-3-N-[(1Z,5Z)-7-methylocta-1,5,7-trienyl]-2-N-propylhexa-1,3,5-triene-2,3-diamine is C=C/C=C(\N/C=C\CC/C=C\C(=C)C)C(=C)N(CCC)C(N)CC=C.
What is the InChIKey of (3Z)-2-N-(1-aminobut-3-enyl)-3-N-[(1Z,5Z)-7-methylocta-1,5,7-trienyl]-2-N-propylhexa-1,3,5-triene-2,3-diamine?
The InChIKey is PSHMTANIVLODTQ-OZTQYPKUSA-N. The full InChI is InChI=1S/C22H35N3/c1-7-14-21(24-17-13-11-10-12-16-19(4)5)20(6)25(18-9-3)22(23)15-8-2/h7-8,12-14,16-17,22,24H,1-2,4,6,9-11,15,18,23H2,3,5H3/b16-12-,17-13-,21-14-.
What are the key properties of (3Z)-2-N-(1-aminobut-3-enyl)-3-N-[(1Z,5Z)-7-methylocta-1,5,7-trienyl]-2-N-propylhexa-1,3,5-triene-2,3-diamine?
(3Z)-2-N-(1-aminobut-3-enyl)-3-N-[(1Z,5Z)-7-methylocta-1,5,7-trienyl]-2-N-propylhexa-1,3,5-triene-2,3-diamine has a molecular weight of 341.54 g/mol, XLogP of 5.16, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-N-(1-aminobut-3-enyl)-3-N-[(1Z,5Z)-7-methylocta-1,5,7-trienyl]-2-N-propylhexa-1,3,5-triene-2,3-diamine is sourced from PubChem (CID 134318959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).