(NE)-N-[3-[2-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]ethylamino]ethylimino]butan-2-ylidene]hydroxylamine

C12H23N5O2 — CID 177428528

IUPAC(NE)-N-[3-[2-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]ethylamino]ethylimino]butan-2-ylidene]hydroxylamine
SMILESCC(=N\O)/C(C)=N/CCNCC/N=C(C)/C(C)=N/O
InChIInChI=1S/C12H23N5O2/c1-9(11(3)16-18)14-7-5-13-6-8-15-10(2)12(4)17-19/h13,18-19H,5-8H2,1-4H3/b14-9+,15-10+,16-11+,17-12+
InChIKeyPFRBFZMEVKREBI-DFYQYMBYSA-N
MW269.35 g/mol
LogP1.20
Rot. Bonds8

About (NE)-N-[3-[2-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]ethylamino]ethylimino]butan-2-ylidene]hydroxylamine

(NE)-N-[3-[2-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]ethylamino]ethylimino]butan-2-ylidene]hydroxylamine (PubChem CID 177428528) has the molecular formula C12H23N5O2 and a molecular weight of 269.35 g/mol. Its IUPAC name is (NE)-N-[3-[2-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]ethylamino]ethylimino]butan-2-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-[2-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]ethylamino]ethylimino]butan-2-ylidene]hydroxylamine
PubChem CID177428528
Molecular FormulaC12H23N5O2
Molecular Weight269.35 g/mol
Exact Mass269.19
IUPAC Name(NE)-N-[3-[2-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]ethylamino]ethylimino]butan-2-ylidene]hydroxylamine
SMILESCC(=N\O)/C(C)=N/CCNCC/N=C(C)/C(C)=N/O
InChIInChI=1S/C12H23N5O2/c1-9(11(3)16-18)14-7-5-13-6-8-15-10(2)12(4)17-19/h13,18-19H,5-8H2,1-4H3/b14-9+,15-10+,16-11+,17-12+
InChIKeyPFRBFZMEVKREBI-DFYQYMBYSA-N
XLogP1.20
TPSA101.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[3-[2-[[(3Z)-3-hydroxyiminobutan-2-ylidene]amino]ethylimino]butan-2-ylidene]hydroxylamine;iron(2+)
CID 135801394
(NE)-N-(3-pentyliminobutan-2-ylidene)hydroxylamine
CID 177494784
bis(N-[3-(3-aminopropylimino)butan-2-ylidene]hydroxylamine);cobalt(2+)
CID 135459891
N-[2-[3-(2-acetamidoethylimino)butan-2-ylideneamino]ethyl]acetamide
CID 15723054
2-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethylimino]propanoic acid
CID 101181873
ethanol;(NE)-N-[(3E)-3-hydroxyiminobutan-2-ylidene]hydroxylamine
CID 174673280
2-(3-hydroxyiminobutan-2-ylideneamino)acetic acid
CID 135472003
2-[2-[2-(diaminomethylideneamino)ethylamino]ethyl]guanidine;dihydrochloride
CID 56843687
(2Z)-2-hydroxyimino-N-[3-[3-[[(2Z)-2-hydroxyiminopropanoyl]amino]propylamino]propyl]propanamide
CID 6411323
3-N-oxido-2-N-[2-[[(3E)-3-oxidoiminobutan-2-ylidene]amino]ethyl]butane-2,3-diimine
CID 5486308
2-[2-[2-(2-aminoethylamino)ethylamino]ethyl]guanidine
CID 11355939
(NE)-N-[1-[[(2Z)-2-hydroxyiminopropyl]amino]propan-2-ylidene]hydroxylamine
CID 134834887

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-[2-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]ethylamino]ethylimino]butan-2-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-[2-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]ethylamino]ethylimino]butan-2-ylidene]hydroxylamine (CID 177428528) is (NE)-N-[3-[2-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]ethylamino]ethylimino]butan-2-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-[2-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]ethylamino]ethylimino]butan-2-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-[2-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]ethylamino]ethylimino]butan-2-ylidene]hydroxylamine is CC(=N\O)/C(C)=N/CCNCC/N=C(C)/C(C)=N/O.
What is the InChIKey of (NE)-N-[3-[2-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]ethylamino]ethylimino]butan-2-ylidene]hydroxylamine?
The InChIKey is PFRBFZMEVKREBI-DFYQYMBYSA-N. The full InChI is InChI=1S/C12H23N5O2/c1-9(11(3)16-18)14-7-5-13-6-8-15-10(2)12(4)17-19/h13,18-19H,5-8H2,1-4H3/b14-9+,15-10+,16-11+,17-12+.
What are the key properties of (NE)-N-[3-[2-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]ethylamino]ethylimino]butan-2-ylidene]hydroxylamine?
(NE)-N-[3-[2-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]ethylamino]ethylimino]butan-2-ylidene]hydroxylamine has a molecular weight of 269.35 g/mol, XLogP of 1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-[2-[2-[[(3E)-3-hydroxyiminobutan-2-ylidene]amino]ethylamino]ethylimino]butan-2-ylidene]hydroxylamine is sourced from PubChem (CID 177428528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).