(NE)-N-[(4Z)-4-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine

C25H33N5O4 — CID 172981285

IUPAC(NE)-N-[(4Z)-4-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine
SMILESCCCCNC1(C(N)CCC)c2cc(/C(C/C(C)=N/O)=N\O)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C25H33N5O4/c1-4-6-12-27-25(24(26)7-5-2)21-14-17(23(29-32)13-16(3)28-31)8-10-19(21)20-11-9-18(30(33)34)15-22(20)25/h8-11,14-15,24,27,31-32H,4-7,12-13,26H2,1-3H3/b28-16+,29-23-
InChIKeyNALBWJTUYMPIGM-MOTHXLQOSA-N
MW467.57 g/mol
LogP4.75
Rot. Bonds11

About (NE)-N-[(4Z)-4-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine

(NE)-N-[(4Z)-4-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine (PubChem CID 172981285) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is (NE)-N-[(4Z)-4-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(4Z)-4-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine
PubChem CID172981285
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name(NE)-N-[(4Z)-4-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine
SMILESCCCCNC1(C(N)CCC)c2cc(/C(C/C(C)=N/O)=N\O)ccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C25H33N5O4/c1-4-6-12-27-25(24(26)7-5-2)21-14-17(23(29-32)13-16(3)28-31)8-10-19(21)20-11-9-18(30(33)34)15-22(20)25/h8-11,14-15,24,27,31-32H,4-7,12-13,26H2,1-3H3/b28-16+,29-23-
InChIKeyNALBWJTUYMPIGM-MOTHXLQOSA-N
XLogP4.75
TPSA146.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-3-cyclohexylpropane-1,3-dione
CID 145133751
[(E)-[(1E)-1-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-1-(cyclohexanecarbonyloxyimino)propan-2-ylidene]amino] cyclohexanecarboxylate
CID 145133721
[(E)-[(4E)-4-acetyloxyimino-4-[9-(1-aminobutyl)-9-(butylamino)-7-methylfluoren-2-yl]butan-2-ylidene]amino] acetate
CID 145133740
N-[1-(9,9-dibutyl-7-nitrofluoren-2-yl)ethylidene]hydroxylamine
CID 131735412
propyl (5Z)-5-(7-nitro-9,9-dipropylfluoren-2-yl)-5-propanoyloxyiminopentanoate
CID 164786843
[[4-(4-chlorophenyl)sulfanyl-1-(7-nitro-9,9-dipropylfluoren-2-yl)butylidene]amino] acetate
CID 123664259
[(Z)-[3-cyclopentyl-1-(9,9-dibutyl-7-nitrofluoren-2-yl)propylidene]amino] acetate
CID 162451757
N-[2-ethylsulfonyl-1-(4-nitrophenyl)ethylidene]hydroxylamine
CID 131849820
(NZ)-N-[1-(2,4-dinitrophenyl)propan-2-ylidene]hydroxylamine
CID 5355471
(2-methylphenyl)-(7-nitro-9,9-dipropylfluoren-2-yl)methanone
CID 118371862
3-chloro-1-(7-nitro-9,9-dipropylfluoren-2-yl)propan-1-one
CID 145412519
[(E)-[(9,9-dibutyl-7-nitrofluoren-2-yl)-(2-methylphenyl)methylidene]amino] acetate
CID 162451777

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(4Z)-4-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(4Z)-4-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine (CID 172981285) is (NE)-N-[(4Z)-4-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(4Z)-4-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(4Z)-4-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine is CCCCNC1(C(N)CCC)c2cc(/C(C/C(C)=N/O)=N\O)ccc2-c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of (NE)-N-[(4Z)-4-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine?
The InChIKey is NALBWJTUYMPIGM-MOTHXLQOSA-N. The full InChI is InChI=1S/C25H33N5O4/c1-4-6-12-27-25(24(26)7-5-2)21-14-17(23(29-32)13-16(3)28-31)8-10-19(21)20-11-9-18(30(33)34)15-22(20)25/h8-11,14-15,24,27,31-32H,4-7,12-13,26H2,1-3H3/b28-16+,29-23-.
What are the key properties of (NE)-N-[(4Z)-4-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine?
(NE)-N-[(4Z)-4-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine has a molecular weight of 467.57 g/mol, XLogP of 4.75, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4Z)-4-[9-(1-aminobutyl)-9-(butylamino)-7-nitrofluoren-2-yl]-4-hydroxyiminobutan-2-ylidene]hydroxylamine is sourced from PubChem (CID 172981285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).