(1Z,3E)-4-[2-(1-butyl-1-methyl-2,3,4,7-tetrahydroazepin-1-ium-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-N-methyl-N-prop-2-enylocta-1,3-dien-1-amine

C26H41F6N2+ — CID 162547093

IUPAC(1Z,3E)-4-[2-(1-butyl-1-methyl-2,3,4,7-tetrahydroazepin-1-ium-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-N-methyl-N-prop-2-enylocta-1,3-dien-1-amine
SMILESC=CCN(C)/C=C\C=C(/CCCC)C(C1=CC[N+](C)(CCCC)CCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H41F6N2/c1-6-9-13-22(14-11-18-33(4)17-8-3)24(25(27,28)29,26(30,31)32)23-15-12-20-34(5,21-16-23)19-10-7-2/h8,11,14,16,18H,3,6-7,9-10,12-13,15,17,19-21H2,1-2,4-5H3/q+1/b18-11-,22-14+
InChIKeyNKBZJCLEIFRWBQ-TZNBZXGGSA-N
MW495.62 g/mol
LogP7.81
Rot. Bonds12

About (1Z,3E)-4-[2-(1-butyl-1-methyl-2,3,4,7-tetrahydroazepin-1-ium-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-N-methyl-N-prop-2-enylocta-1,3-dien-1-amine

(1Z,3E)-4-[2-(1-butyl-1-methyl-2,3,4,7-tetrahydroazepin-1-ium-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-N-methyl-N-prop-2-enylocta-1,3-dien-1-amine (PubChem CID 162547093) has the molecular formula C26H41F6N2+ and a molecular weight of 495.62 g/mol. Its IUPAC name is (1Z,3E)-4-[2-(1-butyl-1-methyl-2,3,4,7-tetrahydroazepin-1-ium-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-N-methyl-N-prop-2-enylocta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z,3E)-4-[2-(1-butyl-1-methyl-2,3,4,7-tetrahydroazepin-1-ium-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-N-methyl-N-prop-2-enylocta-1,3-dien-1-amine
PubChem CID162547093
Molecular FormulaC26H41F6N2+
Molecular Weight495.62 g/mol
Exact Mass495.32
IUPAC Name(1Z,3E)-4-[2-(1-butyl-1-methyl-2,3,4,7-tetrahydroazepin-1-ium-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-N-methyl-N-prop-2-enylocta-1,3-dien-1-amine
SMILESC=CCN(C)/C=C\C=C(/CCCC)C(C1=CC[N+](C)(CCCC)CCC1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C26H41F6N2/c1-6-9-13-22(14-11-18-33(4)17-8-3)24(25(27,28)29,26(30,31)32)23-15-12-20-34(5,21-16-23)19-10-7-2/h8,11,14,16,18H,3,6-7,9-10,12-13,15,17,19-21H2,1-2,4-5H3/q+1/b18-11-,22-14+
InChIKeyNKBZJCLEIFRWBQ-TZNBZXGGSA-N
XLogP7.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1Z,3E)-4-[2-(1-butyl-1-methyl-2,3,4,7-tetrahydroazepin-1-ium-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-N-methyl-N-prop-2-enylocta-1,3-dien-1-amine with MolForge

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Launch Full Analysis

Related Compounds

11,11-Diethyl-14-fluoro-5-(trifluoromethyl)-7-azatricyclo[10.4.0.02,7]hexadeca-1,3,5,12,14-pentaene
CID 162549812
9-Methylidene-1-propyl-7,7-bis(trifluoromethyl)-5,8-dihydrobenzo[de]quinoline
CID 162580745
7-[(E)-but-2-en-2-yl]-8,8-dimethyl-3-[2-(1-methylcyclopentyl)ethyl]-6-methylidene-11-(trifluoromethyl)-7,12-dihydropyrido[2,1-a][2]benzazepine
CID 162588565

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-4-[2-(1-butyl-1-methyl-2,3,4,7-tetrahydroazepin-1-ium-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-N-methyl-N-prop-2-enylocta-1,3-dien-1-amine?
The IUPAC name of (1Z,3E)-4-[2-(1-butyl-1-methyl-2,3,4,7-tetrahydroazepin-1-ium-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-N-methyl-N-prop-2-enylocta-1,3-dien-1-amine (CID 162547093) is (1Z,3E)-4-[2-(1-butyl-1-methyl-2,3,4,7-tetrahydroazepin-1-ium-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-N-methyl-N-prop-2-enylocta-1,3-dien-1-amine.
What is the SMILES notation for (1Z,3E)-4-[2-(1-butyl-1-methyl-2,3,4,7-tetrahydroazepin-1-ium-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-N-methyl-N-prop-2-enylocta-1,3-dien-1-amine?
The canonical SMILES for (1Z,3E)-4-[2-(1-butyl-1-methyl-2,3,4,7-tetrahydroazepin-1-ium-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-N-methyl-N-prop-2-enylocta-1,3-dien-1-amine is C=CCN(C)/C=C\C=C(/CCCC)C(C1=CC[N+](C)(CCCC)CCC1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (1Z,3E)-4-[2-(1-butyl-1-methyl-2,3,4,7-tetrahydroazepin-1-ium-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-N-methyl-N-prop-2-enylocta-1,3-dien-1-amine?
The InChIKey is NKBZJCLEIFRWBQ-TZNBZXGGSA-N. The full InChI is InChI=1S/C26H41F6N2/c1-6-9-13-22(14-11-18-33(4)17-8-3)24(25(27,28)29,26(30,31)32)23-15-12-20-34(5,21-16-23)19-10-7-2/h8,11,14,16,18H,3,6-7,9-10,12-13,15,17,19-21H2,1-2,4-5H3/q+1/b18-11-,22-14+.
What are the key properties of (1Z,3E)-4-[2-(1-butyl-1-methyl-2,3,4,7-tetrahydroazepin-1-ium-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-N-methyl-N-prop-2-enylocta-1,3-dien-1-amine?
(1Z,3E)-4-[2-(1-butyl-1-methyl-2,3,4,7-tetrahydroazepin-1-ium-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-N-methyl-N-prop-2-enylocta-1,3-dien-1-amine has a molecular weight of 495.62 g/mol, XLogP of 7.81, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-4-[2-(1-butyl-1-methyl-2,3,4,7-tetrahydroazepin-1-ium-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-N-methyl-N-prop-2-enylocta-1,3-dien-1-amine is sourced from PubChem (CID 162547093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).