3,4,4-trichloro-2-nitro-1-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1-N'-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]buta-1,3-diene-1,1-diamine

C24H36Cl3N3O2 — CID 98461418

IUPAC3,4,4-trichloro-2-nitro-1-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1-N'-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]buta-1,3-diene-1,1-diamine
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](N/C(N[C@@H]1C[C@H]3CC[C@@]1(C)C3(C)C)=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])C2
InChIInChI=1S/C24H36Cl3N3O2/c1-21(2)13-7-9-23(21,5)15(11-13)28-20(18(30(31)32)17(25)19(26)27)29-16-12-14-8-10-24(16,6)22(14,3)4/h13-16,28-29H,7-12H2,1-6H3/b20-18-/t13-,14+,15-,16-,23-,24+/m1/s1
InChIKeyCUEJPZZHGWVTGL-NJPPHPPFSA-N
MW504.93 g/mol
LogP6.93
Rot. Bonds6

About 3,4,4-trichloro-2-nitro-1-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1-N'-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]buta-1,3-diene-1,1-diamine

3,4,4-trichloro-2-nitro-1-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1-N'-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]buta-1,3-diene-1,1-diamine (PubChem CID 98461418) has the molecular formula C24H36Cl3N3O2 and a molecular weight of 504.93 g/mol. Its IUPAC name is 3,4,4-trichloro-2-nitro-1-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1-N'-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]buta-1,3-diene-1,1-diamine.

Molecular Properties

Compound Name3,4,4-trichloro-2-nitro-1-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1-N'-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]buta-1,3-diene-1,1-diamine
PubChem CID98461418
Molecular FormulaC24H36Cl3N3O2
Molecular Weight504.93 g/mol
Exact Mass503.19
IUPAC Name3,4,4-trichloro-2-nitro-1-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1-N'-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]buta-1,3-diene-1,1-diamine
SMILESCC1(C)[C@H]2CC[C@@]1(C)[C@H](N/C(N[C@@H]1C[C@H]3CC[C@@]1(C)C3(C)C)=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])C2
InChIInChI=1S/C24H36Cl3N3O2/c1-21(2)13-7-9-23(21,5)15(11-13)28-20(18(30(31)32)17(25)19(26)27)29-16-12-14-8-10-24(16,6)22(14,3)4/h13-16,28-29H,7-12H2,1-6H3/b20-18-/t13-,14+,15-,16-,23-,24+/m1/s1
InChIKeyCUEJPZZHGWVTGL-NJPPHPPFSA-N
XLogP6.93
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.93
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4,4-trichloro-2-nitro-1-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1-N'-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]buta-1,3-diene-1,1-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trichloro-2-nitro-1-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1-N'-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]buta-1,3-diene-1,1-diamine?
The IUPAC name of 3,4,4-trichloro-2-nitro-1-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1-N'-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]buta-1,3-diene-1,1-diamine (CID 98461418) is 3,4,4-trichloro-2-nitro-1-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1-N'-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]buta-1,3-diene-1,1-diamine.
What is the SMILES notation for 3,4,4-trichloro-2-nitro-1-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1-N'-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]buta-1,3-diene-1,1-diamine?
The canonical SMILES for 3,4,4-trichloro-2-nitro-1-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1-N'-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]buta-1,3-diene-1,1-diamine is CC1(C)[C@H]2CC[C@@]1(C)[C@H](N/C(N[C@@H]1C[C@H]3CC[C@@]1(C)C3(C)C)=C(/C(Cl)=C(Cl)Cl)[N+](=O)[O-])C2.
What is the InChIKey of 3,4,4-trichloro-2-nitro-1-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1-N'-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]buta-1,3-diene-1,1-diamine?
The InChIKey is CUEJPZZHGWVTGL-NJPPHPPFSA-N. The full InChI is InChI=1S/C24H36Cl3N3O2/c1-21(2)13-7-9-23(21,5)15(11-13)28-20(18(30(31)32)17(25)19(26)27)29-16-12-14-8-10-24(16,6)22(14,3)4/h13-16,28-29H,7-12H2,1-6H3/b20-18-/t13-,14+,15-,16-,23-,24+/m1/s1.
What are the key properties of 3,4,4-trichloro-2-nitro-1-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1-N'-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]buta-1,3-diene-1,1-diamine?
3,4,4-trichloro-2-nitro-1-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1-N'-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]buta-1,3-diene-1,1-diamine has a molecular weight of 504.93 g/mol, XLogP of 6.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trichloro-2-nitro-1-N-[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-1-N'-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]buta-1,3-diene-1,1-diamine is sourced from PubChem (CID 98461418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).