6-[9-[6-[di(propan-2-yl)amino]hexyl]-2-[(E)-2-(4-methylphenyl)ethenyl]-7-[(E)-prop-1-enyl]fluoren-9-yl]hexyl-trimethylazanium

C46H67N2+ — CID 88980706

IUPAC6-[9-[6-[di(propan-2-yl)amino]hexyl]-2-[(E)-2-(4-methylphenyl)ethenyl]-7-[(E)-prop-1-enyl]fluoren-9-yl]hexyl-trimethylazanium
SMILESC/C=C/c1ccc2c(c1)C(CCCCCCN(C(C)C)C(C)C)(CCCCCC[N+](C)(C)C)c1cc(/C=C/c3ccc(C)cc3)ccc1-2
InChIInChI=1S/C46H67N2/c1-10-19-40-26-28-42-43-29-27-41(25-24-39-22-20-38(6)21-23-39)35-45(43)46(44(42)34-40,31-16-12-14-18-33-48(7,8)9)30-15-11-13-17-32-47(36(2)3)37(4)5/h10,19-29,34-37H,11-18,30-33H2,1-9H3/q+1/b19-10+,25-24+
InChIKeyTWBMXWLOJKGCLB-QYUHUSKXSA-N
MW648.06 g/mol
LogP12.19
Rot. Bonds19

About 6-[9-[6-[di(propan-2-yl)amino]hexyl]-2-[(E)-2-(4-methylphenyl)ethenyl]-7-[(E)-prop-1-enyl]fluoren-9-yl]hexyl-trimethylazanium

6-[9-[6-[di(propan-2-yl)amino]hexyl]-2-[(E)-2-(4-methylphenyl)ethenyl]-7-[(E)-prop-1-enyl]fluoren-9-yl]hexyl-trimethylazanium (PubChem CID 88980706) has the molecular formula C46H67N2+ and a molecular weight of 648.06 g/mol. Its IUPAC name is 6-[9-[6-[di(propan-2-yl)amino]hexyl]-2-[(E)-2-(4-methylphenyl)ethenyl]-7-[(E)-prop-1-enyl]fluoren-9-yl]hexyl-trimethylazanium.

Molecular Properties

Compound Name6-[9-[6-[di(propan-2-yl)amino]hexyl]-2-[(E)-2-(4-methylphenyl)ethenyl]-7-[(E)-prop-1-enyl]fluoren-9-yl]hexyl-trimethylazanium
PubChem CID88980706
Molecular FormulaC46H67N2+
Molecular Weight648.06 g/mol
Exact Mass647.53
IUPAC Name6-[9-[6-[di(propan-2-yl)amino]hexyl]-2-[(E)-2-(4-methylphenyl)ethenyl]-7-[(E)-prop-1-enyl]fluoren-9-yl]hexyl-trimethylazanium
SMILESC/C=C/c1ccc2c(c1)C(CCCCCCN(C(C)C)C(C)C)(CCCCCC[N+](C)(C)C)c1cc(/C=C/c3ccc(C)cc3)ccc1-2
InChIInChI=1S/C46H67N2/c1-10-19-40-26-28-42-43-29-27-41(25-24-39-22-20-38(6)21-23-39)35-45(43)46(44(42)34-40,31-16-12-14-18-33-48(7,8)9)30-15-11-13-17-32-47(36(2)3)37(4)5/h10,19-29,34-37H,11-18,30-33H2,1-9H3/q+1/b19-10+,25-24+
InChIKeyTWBMXWLOJKGCLB-QYUHUSKXSA-N
XLogP12.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.06
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[9-[6-[di(propan-2-yl)amino]hexyl]-2-[(E)-2-(4-methylphenyl)ethenyl]-7-[(E)-prop-1-enyl]fluoren-9-yl]hexyl-trimethylazanium?
The IUPAC name of 6-[9-[6-[di(propan-2-yl)amino]hexyl]-2-[(E)-2-(4-methylphenyl)ethenyl]-7-[(E)-prop-1-enyl]fluoren-9-yl]hexyl-trimethylazanium (CID 88980706) is 6-[9-[6-[di(propan-2-yl)amino]hexyl]-2-[(E)-2-(4-methylphenyl)ethenyl]-7-[(E)-prop-1-enyl]fluoren-9-yl]hexyl-trimethylazanium.
What is the SMILES notation for 6-[9-[6-[di(propan-2-yl)amino]hexyl]-2-[(E)-2-(4-methylphenyl)ethenyl]-7-[(E)-prop-1-enyl]fluoren-9-yl]hexyl-trimethylazanium?
The canonical SMILES for 6-[9-[6-[di(propan-2-yl)amino]hexyl]-2-[(E)-2-(4-methylphenyl)ethenyl]-7-[(E)-prop-1-enyl]fluoren-9-yl]hexyl-trimethylazanium is C/C=C/c1ccc2c(c1)C(CCCCCCN(C(C)C)C(C)C)(CCCCCC[N+](C)(C)C)c1cc(/C=C/c3ccc(C)cc3)ccc1-2.
What is the InChIKey of 6-[9-[6-[di(propan-2-yl)amino]hexyl]-2-[(E)-2-(4-methylphenyl)ethenyl]-7-[(E)-prop-1-enyl]fluoren-9-yl]hexyl-trimethylazanium?
The InChIKey is TWBMXWLOJKGCLB-QYUHUSKXSA-N. The full InChI is InChI=1S/C46H67N2/c1-10-19-40-26-28-42-43-29-27-41(25-24-39-22-20-38(6)21-23-39)35-45(43)46(44(42)34-40,31-16-12-14-18-33-48(7,8)9)30-15-11-13-17-32-47(36(2)3)37(4)5/h10,19-29,34-37H,11-18,30-33H2,1-9H3/q+1/b19-10+,25-24+.
What are the key properties of 6-[9-[6-[di(propan-2-yl)amino]hexyl]-2-[(E)-2-(4-methylphenyl)ethenyl]-7-[(E)-prop-1-enyl]fluoren-9-yl]hexyl-trimethylazanium?
6-[9-[6-[di(propan-2-yl)amino]hexyl]-2-[(E)-2-(4-methylphenyl)ethenyl]-7-[(E)-prop-1-enyl]fluoren-9-yl]hexyl-trimethylazanium has a molecular weight of 648.06 g/mol, XLogP of 12.19, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9-[6-[di(propan-2-yl)amino]hexyl]-2-[(E)-2-(4-methylphenyl)ethenyl]-7-[(E)-prop-1-enyl]fluoren-9-yl]hexyl-trimethylazanium is sourced from PubChem (CID 88980706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).