[(E)-[(1E)-1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-1-(cyclohexanecarbonyloxyimino)propan-2-ylidene]amino] cyclohexanecarboxylate

C38H51N5O6 — CID 145133721

About [(E)-[(1E)-1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-1-(cyclohexanecarbonyloxyimino)propan-2-ylidene]amino] cyclohexanecarboxylate

[(E)-[(1E)-1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-1-(cyclohexanecarbonyloxyimino)propan-2-ylidene]amino] cyclohexanecarboxylate (PubChem CID 145133721) has the molecular formula C38H51N5O6 and a molecular weight of 673.85 g/mol. Its IUPAC name is [(E)-[(1E)-1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-1-(cyclohexanecarbonyloxyimino)propan-2-ylidene]amino] cyclohexanecarboxylate.

Molecular Properties

• Compound Name: [(E)-[(1E)-1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-1-(cyclohexanecarbonyloxyimino)propan-2-ylidene]amino] cyclohexanecarboxylate
• PubChem CID: 145133721
• Molecular Formula: C38H51N5O6
• Molecular Weight: 673.85 g/mol
• Exact Mass: 673.38
• IUPAC Name: [(E)-[(1E)-1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-1-(cyclohexanecarbonyloxyimino)propan-2-ylidene]amino] cyclohexanecarboxylate
• SMILES: CCCCNC1(C(N)CCC)c2cc(C(=N\OC(=O)C3CCCCC3)/C(C)=N/OC(=O)C3CCCCC3)ccc2-c2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C38H51N5O6/c1-4-6-22-40-38(34(39)13-5-2)32-23-28(18-20-30(32)31-21-19-29(43(46)47)24-33(31)38)35(42-49-37(45)27-16-11-8-12-17-27)25(3)41-48-36(44)26-14-9-7-10-15-26/h18-21,23-24,26-27,34,40H,4-17,22,39H2,1-3H3/b41-25+,42-35-
• InChIKey: DGKBQRGOLZRDRJ-QKNZXJTNSA-N
• XLogP: 7.66
• TPSA: 158.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.85
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1E)-1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-1-(cyclohexanecarbonyloxyimino)propan-2-ylidene]amino] cyclohexanecarboxylate?

The IUPAC name of [(E)-[(1E)-1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-1-(cyclohexanecarbonyloxyimino)propan-2-ylidene]amino] cyclohexanecarboxylate (CID 145133721) is [(E)-[(1E)-1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-1-(cyclohexanecarbonyloxyimino)propan-2-ylidene]amino] cyclohexanecarboxylate.

What is the SMILES notation for [(E)-[(1E)-1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-1-(cyclohexanecarbonyloxyimino)propan-2-ylidene]amino] cyclohexanecarboxylate?

The canonical SMILES for [(E)-[(1E)-1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-1-(cyclohexanecarbonyloxyimino)propan-2-ylidene]amino] cyclohexanecarboxylate is CCCCNC1(C(N)CCC)c2cc(C(=N\OC(=O)C3CCCCC3)/C(C)=N/OC(=O)C3CCCCC3)ccc2-c2ccc([N+](=O)[O-])cc21.

What is the InChIKey of [(E)-[(1E)-1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-1-(cyclohexanecarbonyloxyimino)propan-2-ylidene]amino] cyclohexanecarboxylate?

The InChIKey is DGKBQRGOLZRDRJ-QKNZXJTNSA-N. The full InChI is InChI=1S/C38H51N5O6/c1-4-6-22-40-38(34(39)13-5-2)32-23-28(18-20-30(32)31-21-19-29(43(46)47)24-33(31)38)35(42-49-37(45)27-16-11-8-12-17-27)25(3)41-48-36(44)26-14-9-7-10-15-26/h18-21,23-24,26-27,34,40H,4-17,22,39H2,1-3H3/b41-25+,42-35-.

What are the key properties of [(E)-[(1E)-1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-1-(cyclohexanecarbonyloxyimino)propan-2-ylidene]amino] cyclohexanecarboxylate?

[(E)-[(1E)-1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-1-(cyclohexanecarbonyloxyimino)propan-2-ylidene]amino] cyclohexanecarboxylate has a molecular weight of 673.85 g/mol, XLogP of 7.66, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[(1E)-1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-1-(cyclohexanecarbonyloxyimino)propan-2-ylidene]amino] cyclohexanecarboxylate is sourced from PubChem (CID 145133721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).