butyl-[5-[but-3-ynyl(ethylidene)azaniumyl]-6-prop-1-en-2-ylnona-1,5,7-trien-3-yn-2-yl]-pent-2-enylideneazanium

C27H38N2+2 — CID 91377458

IUPACbutyl-[5-[but-3-ynyl(ethylidene)azaniumyl]-6-prop-1-en-2-ylnona-1,5,7-trien-3-yn-2-yl]-pent-2-enylideneazanium
SMILESC#CCC/[N+](=C\C)C(C#CC(=C)/[N+](=C/C=CCC)CCCC)=C(C=CC)C(=C)C
InChIInChI=1S/C27H38N2/c1-9-14-17-23-29(22-16-11-3)25(8)19-20-27(26(18-12-4)24(6)7)28(13-5)21-15-10-2/h2,12-14,17-18,23H,6,8-9,11,15-16,21-22H2,1,3-5,7H3/q+2/b17-14?,18-12?,27-26?,28-13+,29-23+
InChIKeyYWQJDXWUIYSQNH-NJZIAPLTSA-N
MW390.62 g/mol
LogP5.89
Rot. Bonds11

About butyl-[5-[but-3-ynyl(ethylidene)azaniumyl]-6-prop-1-en-2-ylnona-1,5,7-trien-3-yn-2-yl]-pent-2-enylideneazanium

butyl-[5-[but-3-ynyl(ethylidene)azaniumyl]-6-prop-1-en-2-ylnona-1,5,7-trien-3-yn-2-yl]-pent-2-enylideneazanium (PubChem CID 91377458) has the molecular formula C27H38N2+2 and a molecular weight of 390.62 g/mol. Its IUPAC name is butyl-[5-[but-3-ynyl(ethylidene)azaniumyl]-6-prop-1-en-2-ylnona-1,5,7-trien-3-yn-2-yl]-pent-2-enylideneazanium.

Molecular Properties

Compound Namebutyl-[5-[but-3-ynyl(ethylidene)azaniumyl]-6-prop-1-en-2-ylnona-1,5,7-trien-3-yn-2-yl]-pent-2-enylideneazanium
PubChem CID91377458
Molecular FormulaC27H38N2+2
Molecular Weight390.62 g/mol
Exact Mass390.30
IUPAC Namebutyl-[5-[but-3-ynyl(ethylidene)azaniumyl]-6-prop-1-en-2-ylnona-1,5,7-trien-3-yn-2-yl]-pent-2-enylideneazanium
SMILESC#CCC/[N+](=C\C)C(C#CC(=C)/[N+](=C/C=CCC)CCCC)=C(C=CC)C(=C)C
InChIInChI=1S/C27H38N2/c1-9-14-17-23-29(22-16-11-3)25(8)19-20-27(26(18-12-4)24(6)7)28(13-5)21-15-10-2/h2,12-14,17-18,23H,6,8-9,11,15-16,21-22H2,1,3-5,7H3/q+2/b17-14?,18-12?,27-26?,28-13+,29-23+
InChIKeyYWQJDXWUIYSQNH-NJZIAPLTSA-N
XLogP5.89
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.62
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze butyl-[5-[but-3-ynyl(ethylidene)azaniumyl]-6-prop-1-en-2-ylnona-1,5,7-trien-3-yn-2-yl]-pent-2-enylideneazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4E)-dodeca-2,4-dien-7-yn-6-one
CID 134857744
(4Z)-2-methyl-3-propan-2-ylidenehexa-1,4-diene
CID 142293143
2-methylprop-2-enoic acid;oct-3-ene
CID 155128147
hexa-1,3-diene;4-methylidenehex-2-ene
CID 174375907
(3Z)-N-prop-2-ynylpenta-1,3-dien-2-amine
CID 155328555
hex-1-yne;iodocopper
CID 135050034
(E)-3-methyl-2-[(Z)-prop-1-enyl]hex-2-en-5-ynamide
CID 142030267
(3Z,5Z)-N-methyl-N-[(3Z)-penta-1,3-dien-2-yl]octa-1,3,5-trien-2-amine
CID 155240504
hexane;hex-3-en-2-one
CID 159035878
propan-2-one;[(3E,5Z)-3-[(Z)-prop-1-enyl]-4-prop-1-en-2-ylhepta-3,5-dien-1-ynyl]benzene
CID 143838244
(3Z,5E)-octa-3,5-dien-2-one
CID 6428552
4-methylidene-5-propyloct-2-ene
CID 90714762

Frequently Asked Questions

What is the IUPAC name of butyl-[5-[but-3-ynyl(ethylidene)azaniumyl]-6-prop-1-en-2-ylnona-1,5,7-trien-3-yn-2-yl]-pent-2-enylideneazanium?
The IUPAC name of butyl-[5-[but-3-ynyl(ethylidene)azaniumyl]-6-prop-1-en-2-ylnona-1,5,7-trien-3-yn-2-yl]-pent-2-enylideneazanium (CID 91377458) is butyl-[5-[but-3-ynyl(ethylidene)azaniumyl]-6-prop-1-en-2-ylnona-1,5,7-trien-3-yn-2-yl]-pent-2-enylideneazanium.
What is the SMILES notation for butyl-[5-[but-3-ynyl(ethylidene)azaniumyl]-6-prop-1-en-2-ylnona-1,5,7-trien-3-yn-2-yl]-pent-2-enylideneazanium?
The canonical SMILES for butyl-[5-[but-3-ynyl(ethylidene)azaniumyl]-6-prop-1-en-2-ylnona-1,5,7-trien-3-yn-2-yl]-pent-2-enylideneazanium is C#CCC/[N+](=C\C)C(C#CC(=C)/[N+](=C/C=CCC)CCCC)=C(C=CC)C(=C)C.
What is the InChIKey of butyl-[5-[but-3-ynyl(ethylidene)azaniumyl]-6-prop-1-en-2-ylnona-1,5,7-trien-3-yn-2-yl]-pent-2-enylideneazanium?
The InChIKey is YWQJDXWUIYSQNH-NJZIAPLTSA-N. The full InChI is InChI=1S/C27H38N2/c1-9-14-17-23-29(22-16-11-3)25(8)19-20-27(26(18-12-4)24(6)7)28(13-5)21-15-10-2/h2,12-14,17-18,23H,6,8-9,11,15-16,21-22H2,1,3-5,7H3/q+2/b17-14?,18-12?,27-26?,28-13+,29-23+.
What are the key properties of butyl-[5-[but-3-ynyl(ethylidene)azaniumyl]-6-prop-1-en-2-ylnona-1,5,7-trien-3-yn-2-yl]-pent-2-enylideneazanium?
butyl-[5-[but-3-ynyl(ethylidene)azaniumyl]-6-prop-1-en-2-ylnona-1,5,7-trien-3-yn-2-yl]-pent-2-enylideneazanium has a molecular weight of 390.62 g/mol, XLogP of 5.89, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[5-[but-3-ynyl(ethylidene)azaniumyl]-6-prop-1-en-2-ylnona-1,5,7-trien-3-yn-2-yl]-pent-2-enylideneazanium is sourced from PubChem (CID 91377458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).