[9-[2-butyl-4-(diethylamino)phenyl]-6-(diethylamino)fluoren-3-ylidene]-diethylazanium

C35H48N3+ — CID 58596207

IUPAC[9-[2-butyl-4-(diethylamino)phenyl]-6-(diethylamino)fluoren-3-ylidene]-diethylazanium
SMILESCCCCc1cc(N(CC)CC)ccc1C1=C2C=CC(=[N+](CC)CC)C=C2c2cc(N(CC)CC)ccc21
InChIInChI=1S/C35H48N3/c1-8-15-16-26-23-27(36(9-2)10-3)17-20-30(26)35-31-21-18-28(37(11-4)12-5)24-33(31)34-25-29(19-22-32(34)35)38(13-6)14-7/h17-25H,8-16H2,1-7H3/q+1
InChIKeyNMTNVJJBRIVXJH-UHFFFAOYSA-N
MW510.79 g/mol
LogP7.98
Rot. Bonds12

About [9-[2-butyl-4-(diethylamino)phenyl]-6-(diethylamino)fluoren-3-ylidene]-diethylazanium

[9-[2-butyl-4-(diethylamino)phenyl]-6-(diethylamino)fluoren-3-ylidene]-diethylazanium (PubChem CID 58596207) has the molecular formula C35H48N3+ and a molecular weight of 510.79 g/mol. Its IUPAC name is [9-[2-butyl-4-(diethylamino)phenyl]-6-(diethylamino)fluoren-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-[2-butyl-4-(diethylamino)phenyl]-6-(diethylamino)fluoren-3-ylidene]-diethylazanium
PubChem CID58596207
Molecular FormulaC35H48N3+
Molecular Weight510.79 g/mol
Exact Mass510.38
IUPAC Name[9-[2-butyl-4-(diethylamino)phenyl]-6-(diethylamino)fluoren-3-ylidene]-diethylazanium
SMILESCCCCc1cc(N(CC)CC)ccc1C1=C2C=CC(=[N+](CC)CC)C=C2c2cc(N(CC)CC)ccc21
InChIInChI=1S/C35H48N3/c1-8-15-16-26-23-27(36(9-2)10-3)17-20-30(26)35-31-21-18-28(37(11-4)12-5)24-33(31)34-25-29(19-22-32(34)35)38(13-6)14-7/h17-25H,8-16H2,1-7H3/q+1
InChIKeyNMTNVJJBRIVXJH-UHFFFAOYSA-N
XLogP7.98
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.79
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-[2-butyl-4-(diethylamino)phenyl]-6-(diethylamino)fluoren-3-ylidene]-diethylazanium?
The IUPAC name of [9-[2-butyl-4-(diethylamino)phenyl]-6-(diethylamino)fluoren-3-ylidene]-diethylazanium (CID 58596207) is [9-[2-butyl-4-(diethylamino)phenyl]-6-(diethylamino)fluoren-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-[2-butyl-4-(diethylamino)phenyl]-6-(diethylamino)fluoren-3-ylidene]-diethylazanium?
The canonical SMILES for [9-[2-butyl-4-(diethylamino)phenyl]-6-(diethylamino)fluoren-3-ylidene]-diethylazanium is CCCCc1cc(N(CC)CC)ccc1C1=C2C=CC(=[N+](CC)CC)C=C2c2cc(N(CC)CC)ccc21.
What is the InChIKey of [9-[2-butyl-4-(diethylamino)phenyl]-6-(diethylamino)fluoren-3-ylidene]-diethylazanium?
The InChIKey is NMTNVJJBRIVXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N3/c1-8-15-16-26-23-27(36(9-2)10-3)17-20-30(26)35-31-21-18-28(37(11-4)12-5)24-33(31)34-25-29(19-22-32(34)35)38(13-6)14-7/h17-25H,8-16H2,1-7H3/q+1.
What are the key properties of [9-[2-butyl-4-(diethylamino)phenyl]-6-(diethylamino)fluoren-3-ylidene]-diethylazanium?
[9-[2-butyl-4-(diethylamino)phenyl]-6-(diethylamino)fluoren-3-ylidene]-diethylazanium has a molecular weight of 510.79 g/mol, XLogP of 7.98, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-butyl-4-(diethylamino)phenyl]-6-(diethylamino)fluoren-3-ylidene]-diethylazanium is sourced from PubChem (CID 58596207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).