1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-3-cyclohexylpropane-1,3-dione

C30H39N3O4 — CID 145133751

IUPAC1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-3-cyclohexylpropane-1,3-dione
SMILESCCCCNC1(C(N)CCC)c2cc(C(=O)CC(=O)C3CCCCC3)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C30H39N3O4/c1-3-5-16-32-30(29(31)9-4-2)25-17-21(28(35)19-27(34)20-10-7-6-8-11-20)12-14-23(25)24-15-13-22(33(36)37)18-26(24)30/h12-15,17-18,20,29,32H,3-11,16,19,31H2,1-2H3
InChIKeyVDDBEWKMKLPGDU-UHFFFAOYSA-N
MW505.66 g/mol
LogP6.06
Rot. Bonds12

About 1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-3-cyclohexylpropane-1,3-dione

1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-3-cyclohexylpropane-1,3-dione (PubChem CID 145133751) has the molecular formula C30H39N3O4 and a molecular weight of 505.66 g/mol. Its IUPAC name is 1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-3-cyclohexylpropane-1,3-dione.

Molecular Properties

Compound Name1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-3-cyclohexylpropane-1,3-dione
PubChem CID145133751
Molecular FormulaC30H39N3O4
Molecular Weight505.66 g/mol
Exact Mass505.29
IUPAC Name1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-3-cyclohexylpropane-1,3-dione
SMILESCCCCNC1(C(N)CCC)c2cc(C(=O)CC(=O)C3CCCCC3)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C30H39N3O4/c1-3-5-16-32-30(29(31)9-4-2)25-17-21(28(35)19-27(34)20-10-7-6-8-11-20)12-14-23(25)24-15-13-22(33(36)37)18-26(24)30/h12-15,17-18,20,29,32H,3-11,16,19,31H2,1-2H3
InChIKeyVDDBEWKMKLPGDU-UHFFFAOYSA-N
XLogP6.06
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-3-cyclohexylpropane-1,3-dione?
The IUPAC name of 1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-3-cyclohexylpropane-1,3-dione (CID 145133751) is 1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-3-cyclohexylpropane-1,3-dione.
What is the SMILES notation for 1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-3-cyclohexylpropane-1,3-dione?
The canonical SMILES for 1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-3-cyclohexylpropane-1,3-dione is CCCCNC1(C(N)CCC)c2cc(C(=O)CC(=O)C3CCCCC3)ccc2-c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-3-cyclohexylpropane-1,3-dione?
The InChIKey is VDDBEWKMKLPGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O4/c1-3-5-16-32-30(29(31)9-4-2)25-17-21(28(35)19-27(34)20-10-7-6-8-11-20)12-14-23(25)24-15-13-22(33(36)37)18-26(24)30/h12-15,17-18,20,29,32H,3-11,16,19,31H2,1-2H3.
What are the key properties of 1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-3-cyclohexylpropane-1,3-dione?
1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-3-cyclohexylpropane-1,3-dione has a molecular weight of 505.66 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-3-cyclohexylpropane-1,3-dione is sourced from PubChem (CID 145133751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).