(3Z,5Z)-5-(4-butylpiperazin-1-yl)-N-heptyl-6,8-dimethylnona-1,3,5-trien-2-amine

C26H49N3 — CID 143071721

IUPAC(3Z,5Z)-5-(4-butylpiperazin-1-yl)-N-heptyl-6,8-dimethylnona-1,3,5-trien-2-amine
SMILESC=C(/C=C\C(=C(/C)CC(C)C)N1CCN(CCCC)CC1)NCCCCCCC
InChIInChI=1S/C26H49N3/c1-7-9-11-12-13-16-27-25(6)14-15-26(24(5)22-23(3)4)29-20-18-28(19-21-29)17-10-8-2/h14-15,23,27H,6-13,16-22H2,1-5H3/b15-14-,26-24-
InChIKeyPQONRBWNRQYDLR-JYWRQANJSA-N
MW403.70 g/mol
LogP6.35
Rot. Bonds15

About (3Z,5Z)-5-(4-butylpiperazin-1-yl)-N-heptyl-6,8-dimethylnona-1,3,5-trien-2-amine

(3Z,5Z)-5-(4-butylpiperazin-1-yl)-N-heptyl-6,8-dimethylnona-1,3,5-trien-2-amine (PubChem CID 143071721) has the molecular formula C26H49N3 and a molecular weight of 403.70 g/mol. Its IUPAC name is (3Z,5Z)-5-(4-butylpiperazin-1-yl)-N-heptyl-6,8-dimethylnona-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z,5Z)-5-(4-butylpiperazin-1-yl)-N-heptyl-6,8-dimethylnona-1,3,5-trien-2-amine
PubChem CID143071721
Molecular FormulaC26H49N3
Molecular Weight403.70 g/mol
Exact Mass403.39
IUPAC Name(3Z,5Z)-5-(4-butylpiperazin-1-yl)-N-heptyl-6,8-dimethylnona-1,3,5-trien-2-amine
SMILESC=C(/C=C\C(=C(/C)CC(C)C)N1CCN(CCCC)CC1)NCCCCCCC
InChIInChI=1S/C26H49N3/c1-7-9-11-12-13-16-27-25(6)14-15-26(24(5)22-23(3)4)29-20-18-28(19-21-29)17-10-8-2/h14-15,23,27H,6-13,16-22H2,1-5H3/b15-14-,26-24-
InChIKeyPQONRBWNRQYDLR-JYWRQANJSA-N
XLogP6.35
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.70
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z,5Z)-5-(4-butylpiperazin-1-yl)-N-heptyl-6,8-dimethylnona-1,3,5-trien-2-amine with MolForge

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Related Compounds

(3E)-4-[4-[(3E)-3-ethyl-5-fluoro-6-methylhepta-1,3,5-trien-2-yl]piperazin-1-yl]-N-(2-methylpropyl)penta-1,3-dien-2-amine
CID 88576759
N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4,7-trimethylocta-4,6-dien-3-amine
CID 123373633
1-[(3Z,5E)-3-cyclopropyl-5-(2-fluoropropan-2-yl)hepta-1,3,5-trien-2-yl]piperazine
CID 131995787
2-[4-[2-(4-fluoropiperidin-1-yl)prop-2-enyl]-4-azabicyclo[6.3.1]dodeca-8,10-dien-12-yl]-N-methylethanamine
CID 138748852
1-[5-[[(5E)-1-[2-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]ethyl]-2-methyl-4-methylidene-5-prop-2-enylidenepyrrol-3-yl]methyl]cyclohepta-1,3,6-trien-1-yl]-N-methylmethanamine
CID 144880012
1-[(2E,4E)-1-cyclobutyl-2-ethenyl-5-fluorohexa-2,4-dienyl]piperazine
CID 166731681
(2S,3E)-5-N-[(2E,3S)-2-ethylidene-3-methylheptyl]-2-fluoro-4-N,4-N,3-trimethylnona-3,6-diene-4,5-diamine
CID 173863327
(5Z)-4-[(3Z,5Z)-3,4-difluoro-2-methylidenehepta-3,5-dienyl]-7-N-[(3Z)-6-fluorohexa-1,3-dien-2-yl]-1-N,5-dimethyl-6-prop-1-en-2-ylocta-5,7-diene-1,7-diamine
CID 173958548
N-[1-(5-fluoro-4-methylcyclohexa-1,3-dien-1-yl)but-3-en-2-yl]-7-piperidin-1-ylhept-1-en-2-amine
CID 156641308
3-[3-[[[(2R)-1-[4-(4-chlorocyclohexa-2,4-dien-1-yl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexen-1-amine
CID 58457378
1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,2-diamine
CID 67990663
2-[5-ethenyl-1,2-dimethyl-4-[(Z)-prop-1-enyl]-2,3-dihydropyrrol-3-yl]-N-(piperidin-4-ylmethyl)ethanamine
CID 68039681

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-5-(4-butylpiperazin-1-yl)-N-heptyl-6,8-dimethylnona-1,3,5-trien-2-amine?
The IUPAC name of (3Z,5Z)-5-(4-butylpiperazin-1-yl)-N-heptyl-6,8-dimethylnona-1,3,5-trien-2-amine (CID 143071721) is (3Z,5Z)-5-(4-butylpiperazin-1-yl)-N-heptyl-6,8-dimethylnona-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z,5Z)-5-(4-butylpiperazin-1-yl)-N-heptyl-6,8-dimethylnona-1,3,5-trien-2-amine?
The canonical SMILES for (3Z,5Z)-5-(4-butylpiperazin-1-yl)-N-heptyl-6,8-dimethylnona-1,3,5-trien-2-amine is C=C(/C=C\C(=C(/C)CC(C)C)N1CCN(CCCC)CC1)NCCCCCCC.
What is the InChIKey of (3Z,5Z)-5-(4-butylpiperazin-1-yl)-N-heptyl-6,8-dimethylnona-1,3,5-trien-2-amine?
The InChIKey is PQONRBWNRQYDLR-JYWRQANJSA-N. The full InChI is InChI=1S/C26H49N3/c1-7-9-11-12-13-16-27-25(6)14-15-26(24(5)22-23(3)4)29-20-18-28(19-21-29)17-10-8-2/h14-15,23,27H,6-13,16-22H2,1-5H3/b15-14-,26-24-.
What are the key properties of (3Z,5Z)-5-(4-butylpiperazin-1-yl)-N-heptyl-6,8-dimethylnona-1,3,5-trien-2-amine?
(3Z,5Z)-5-(4-butylpiperazin-1-yl)-N-heptyl-6,8-dimethylnona-1,3,5-trien-2-amine has a molecular weight of 403.70 g/mol, XLogP of 6.35, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-5-(4-butylpiperazin-1-yl)-N-heptyl-6,8-dimethylnona-1,3,5-trien-2-amine is sourced from PubChem (CID 143071721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).