(E)-N-[(Z)-[(1S,3R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-N'-[(Z)-[(1R,3R,4R)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]but-2-enediamide

C24H34Br2N4O2 — CID 98462739

IUPAC(E)-N-[(Z)-[(1S,3R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-N'-[(Z)-[(1R,3R,4R)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]but-2-enediamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)/C=C/C(=O)N/N=C1\[C@H](Br)[C@H]3CC[C@@]1(C)C3(C)C)[C@@H]2Br
InChIInChI=1S/C24H34Br2N4O2/c1-21(2)13-9-11-23(21,5)19(17(13)25)29-27-15(31)7-8-16(32)28-30-20-18(26)14-10-12-24(20,6)22(14,3)4/h7-8,13-14,17-18H,9-12H2,1-6H3,(H,27,31)(H,28,32)/b8-7+,29-19+,30-20+/t13-,14+,17-,18-,23-,24+/m1/s1
InChIKeyNUHNIPNJEMPNDO-BQZBNFRDSA-N
MW570.37 g/mol
LogP4.93
Rot. Bonds4

About (E)-N-[(Z)-[(1S,3R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-N'-[(Z)-[(1R,3R,4R)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]but-2-enediamide

(E)-N-[(Z)-[(1S,3R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-N'-[(Z)-[(1R,3R,4R)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]but-2-enediamide (PubChem CID 98462739) has the molecular formula C24H34Br2N4O2 and a molecular weight of 570.37 g/mol. Its IUPAC name is (E)-N-[(Z)-[(1S,3R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-N'-[(Z)-[(1R,3R,4R)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]but-2-enediamide.

Molecular Properties

Compound Name(E)-N-[(Z)-[(1S,3R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-N'-[(Z)-[(1R,3R,4R)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]but-2-enediamide
PubChem CID98462739
Molecular FormulaC24H34Br2N4O2
Molecular Weight570.37 g/mol
Exact Mass568.10
IUPAC Name(E)-N-[(Z)-[(1S,3R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-N'-[(Z)-[(1R,3R,4R)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]but-2-enediamide
SMILESCC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)/C=C/C(=O)N/N=C1\[C@H](Br)[C@H]3CC[C@@]1(C)C3(C)C)[C@@H]2Br
InChIInChI=1S/C24H34Br2N4O2/c1-21(2)13-9-11-23(21,5)19(17(13)25)29-27-15(31)7-8-16(32)28-30-20-18(26)14-10-12-24(20,6)22(14,3)4/h7-8,13-14,17-18H,9-12H2,1-6H3,(H,27,31)(H,28,32)/b8-7+,29-19+,30-20+/t13-,14+,17-,18-,23-,24+/m1/s1
InChIKeyNUHNIPNJEMPNDO-BQZBNFRDSA-N
XLogP4.93
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.37
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-N-[(Z)-[(1S,3R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-N'-[(Z)-[(1R,3R,4R)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]but-2-enediamide with MolForge

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Related Compounds

(1R,3S,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3006542
(1S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 22831387
(1R,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59390081
N-(3-amino-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydroxylamine
CID 2750642
(NE)-N-(3-amino-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)hydroxylamine
CID 6370104
(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862
[(1S,2S,3E,4R)-3-hydroxyimino-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] selenohypobromite
CID 10903459
(1R,4R)-1,7,7-trimethyl-3-[(1R,2S,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl]bicyclo[2.2.1]heptan-2-one
CID 10936436
(1S,3S,4R)-3-bromo-7,7-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxylic acid
CID 124528111
4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carbonyl fluoride
CID 71436692
2-oxo-2-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 98055508
2-oxo-2-[(1S,2R,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 51605286

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(Z)-[(1S,3R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-N'-[(Z)-[(1R,3R,4R)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]but-2-enediamide?
The IUPAC name of (E)-N-[(Z)-[(1S,3R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-N'-[(Z)-[(1R,3R,4R)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]but-2-enediamide (CID 98462739) is (E)-N-[(Z)-[(1S,3R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-N'-[(Z)-[(1R,3R,4R)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]but-2-enediamide.
What is the SMILES notation for (E)-N-[(Z)-[(1S,3R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-N'-[(Z)-[(1R,3R,4R)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]but-2-enediamide?
The canonical SMILES for (E)-N-[(Z)-[(1S,3R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-N'-[(Z)-[(1R,3R,4R)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]but-2-enediamide is CC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)/C=C/C(=O)N/N=C1\[C@H](Br)[C@H]3CC[C@@]1(C)C3(C)C)[C@@H]2Br.
What is the InChIKey of (E)-N-[(Z)-[(1S,3R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-N'-[(Z)-[(1R,3R,4R)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]but-2-enediamide?
The InChIKey is NUHNIPNJEMPNDO-BQZBNFRDSA-N. The full InChI is InChI=1S/C24H34Br2N4O2/c1-21(2)13-9-11-23(21,5)19(17(13)25)29-27-15(31)7-8-16(32)28-30-20-18(26)14-10-12-24(20,6)22(14,3)4/h7-8,13-14,17-18H,9-12H2,1-6H3,(H,27,31)(H,28,32)/b8-7+,29-19+,30-20+/t13-,14+,17-,18-,23-,24+/m1/s1.
What are the key properties of (E)-N-[(Z)-[(1S,3R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-N'-[(Z)-[(1R,3R,4R)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]but-2-enediamide?
(E)-N-[(Z)-[(1S,3R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-N'-[(Z)-[(1R,3R,4R)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]but-2-enediamide has a molecular weight of 570.37 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(Z)-[(1S,3R,4S)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]-N'-[(Z)-[(1R,3R,4R)-3-bromo-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]but-2-enediamide is sourced from PubChem (CID 98462739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).