(2E,4E)-5-[2-(4,4-dimethylpent-1-en-2-ylamino)propylamino]-4-methyl-2-[(Z)-1-[[(7E)-3-[methyl-[(Z)-prop-1-enyl]amino]-2-propyl-3,6-dihydroazocin-7-yl]amino]prop-1-enyl]hexa-2,4-dienenitrile

C34H54N6 — CID 134187554

IUPAC(2E,4E)-5-[2-(4,4-dimethylpent-1-en-2-ylamino)propylamino]-4-methyl-2-[(Z)-1-[[(7E)-3-[methyl-[(Z)-prop-1-enyl]amino]-2-propyl-3,6-dihydroazocin-7-yl]amino]prop-1-enyl]hexa-2,4-dienenitrile
SMILESC=C(CC(C)(C)C)NC(C)CN/C(C)=C(C)/C=C(C#N)\C(=C\C)N/C1=C/N=C(/CCC)C(N(C)/C=C\C)C=CC1
InChIInChI=1S/C34H54N6/c1-12-16-32-33(40(11)19-13-2)18-15-17-30(24-37-32)39-31(14-3)29(22-35)20-25(4)28(7)36-23-27(6)38-26(5)21-34(8,9)10/h13-15,18-20,24,27,33,36,38-39H,5,12,16-17,21,23H2,1-4,6-11H3/b18-15?,19-13-,28-25+,29-20-,30-24+,31-14-,37-32-
InChIKeySKADHZDKWGTPOB-LVWHUAPKSA-N
MW546.85 g/mol
LogP7.62
Rot. Bonds14

About (2E,4E)-5-[2-(4,4-dimethylpent-1-en-2-ylamino)propylamino]-4-methyl-2-[(Z)-1-[[(7E)-3-[methyl-[(Z)-prop-1-enyl]amino]-2-propyl-3,6-dihydroazocin-7-yl]amino]prop-1-enyl]hexa-2,4-dienenitrile

(2E,4E)-5-[2-(4,4-dimethylpent-1-en-2-ylamino)propylamino]-4-methyl-2-[(Z)-1-[[(7E)-3-[methyl-[(Z)-prop-1-enyl]amino]-2-propyl-3,6-dihydroazocin-7-yl]amino]prop-1-enyl]hexa-2,4-dienenitrile (PubChem CID 134187554) has the molecular formula C34H54N6 and a molecular weight of 546.85 g/mol. Its IUPAC name is (2E,4E)-5-[2-(4,4-dimethylpent-1-en-2-ylamino)propylamino]-4-methyl-2-[(Z)-1-[[(7E)-3-[methyl-[(Z)-prop-1-enyl]amino]-2-propyl-3,6-dihydroazocin-7-yl]amino]prop-1-enyl]hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-[2-(4,4-dimethylpent-1-en-2-ylamino)propylamino]-4-methyl-2-[(Z)-1-[[(7E)-3-[methyl-[(Z)-prop-1-enyl]amino]-2-propyl-3,6-dihydroazocin-7-yl]amino]prop-1-enyl]hexa-2,4-dienenitrile
PubChem CID134187554
Molecular FormulaC34H54N6
Molecular Weight546.85 g/mol
Exact Mass546.44
IUPAC Name(2E,4E)-5-[2-(4,4-dimethylpent-1-en-2-ylamino)propylamino]-4-methyl-2-[(Z)-1-[[(7E)-3-[methyl-[(Z)-prop-1-enyl]amino]-2-propyl-3,6-dihydroazocin-7-yl]amino]prop-1-enyl]hexa-2,4-dienenitrile
SMILESC=C(CC(C)(C)C)NC(C)CN/C(C)=C(C)/C=C(C#N)\C(=C\C)N/C1=C/N=C(/CCC)C(N(C)/C=C\C)C=CC1
InChIInChI=1S/C34H54N6/c1-12-16-32-33(40(11)19-13-2)18-15-17-30(24-37-32)39-31(14-3)29(22-35)20-25(4)28(7)36-23-27(6)38-26(5)21-34(8,9)10/h13-15,18-20,24,27,33,36,38-39H,5,12,16-17,21,23H2,1-4,6-11H3/b18-15?,19-13-,28-25+,29-20-,30-24+,31-14-,37-32-
InChIKeySKADHZDKWGTPOB-LVWHUAPKSA-N
XLogP7.62
TPSA75.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.85
LogP ≤ 57.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-[2-(4,4-dimethylpent-1-en-2-ylamino)propylamino]-4-methyl-2-[(Z)-1-[[(7E)-3-[methyl-[(Z)-prop-1-enyl]amino]-2-propyl-3,6-dihydroazocin-7-yl]amino]prop-1-enyl]hexa-2,4-dienenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[2-(4,4-dimethylpent-1-en-2-ylamino)propylamino]-4-methyl-2-[(Z)-1-[[(7E)-3-[methyl-[(Z)-prop-1-enyl]amino]-2-propyl-3,6-dihydroazocin-7-yl]amino]prop-1-enyl]hexa-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-[2-(4,4-dimethylpent-1-en-2-ylamino)propylamino]-4-methyl-2-[(Z)-1-[[(7E)-3-[methyl-[(Z)-prop-1-enyl]amino]-2-propyl-3,6-dihydroazocin-7-yl]amino]prop-1-enyl]hexa-2,4-dienenitrile (CID 134187554) is (2E,4E)-5-[2-(4,4-dimethylpent-1-en-2-ylamino)propylamino]-4-methyl-2-[(Z)-1-[[(7E)-3-[methyl-[(Z)-prop-1-enyl]amino]-2-propyl-3,6-dihydroazocin-7-yl]amino]prop-1-enyl]hexa-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-[2-(4,4-dimethylpent-1-en-2-ylamino)propylamino]-4-methyl-2-[(Z)-1-[[(7E)-3-[methyl-[(Z)-prop-1-enyl]amino]-2-propyl-3,6-dihydroazocin-7-yl]amino]prop-1-enyl]hexa-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-[2-(4,4-dimethylpent-1-en-2-ylamino)propylamino]-4-methyl-2-[(Z)-1-[[(7E)-3-[methyl-[(Z)-prop-1-enyl]amino]-2-propyl-3,6-dihydroazocin-7-yl]amino]prop-1-enyl]hexa-2,4-dienenitrile is C=C(CC(C)(C)C)NC(C)CN/C(C)=C(C)/C=C(C#N)\C(=C\C)N/C1=C/N=C(/CCC)C(N(C)/C=C\C)C=CC1.
What is the InChIKey of (2E,4E)-5-[2-(4,4-dimethylpent-1-en-2-ylamino)propylamino]-4-methyl-2-[(Z)-1-[[(7E)-3-[methyl-[(Z)-prop-1-enyl]amino]-2-propyl-3,6-dihydroazocin-7-yl]amino]prop-1-enyl]hexa-2,4-dienenitrile?
The InChIKey is SKADHZDKWGTPOB-LVWHUAPKSA-N. The full InChI is InChI=1S/C34H54N6/c1-12-16-32-33(40(11)19-13-2)18-15-17-30(24-37-32)39-31(14-3)29(22-35)20-25(4)28(7)36-23-27(6)38-26(5)21-34(8,9)10/h13-15,18-20,24,27,33,36,38-39H,5,12,16-17,21,23H2,1-4,6-11H3/b18-15?,19-13-,28-25+,29-20-,30-24+,31-14-,37-32-.
What are the key properties of (2E,4E)-5-[2-(4,4-dimethylpent-1-en-2-ylamino)propylamino]-4-methyl-2-[(Z)-1-[[(7E)-3-[methyl-[(Z)-prop-1-enyl]amino]-2-propyl-3,6-dihydroazocin-7-yl]amino]prop-1-enyl]hexa-2,4-dienenitrile?
(2E,4E)-5-[2-(4,4-dimethylpent-1-en-2-ylamino)propylamino]-4-methyl-2-[(Z)-1-[[(7E)-3-[methyl-[(Z)-prop-1-enyl]amino]-2-propyl-3,6-dihydroazocin-7-yl]amino]prop-1-enyl]hexa-2,4-dienenitrile has a molecular weight of 546.85 g/mol, XLogP of 7.62, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[2-(4,4-dimethylpent-1-en-2-ylamino)propylamino]-4-methyl-2-[(Z)-1-[[(7E)-3-[methyl-[(Z)-prop-1-enyl]amino]-2-propyl-3,6-dihydroazocin-7-yl]amino]prop-1-enyl]hexa-2,4-dienenitrile is sourced from PubChem (CID 134187554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).