N-[bis[[(1R,2R,7S,8R,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]methyl]phosphanyl]-N-ethylethanamine;dichlorozinc

C34H60Cl2NPZn — CID 11093515

IUPACN-[bis[[(1R,2R,7S,8R,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]methyl]phosphanyl]-N-ethylethanamine;dichlorozinc
SMILESCCN(CC)P(C[C@@H]1[C@H]2CC[C@@H]3[C@@H]2C(C)(C)CCC[C@]13C)C[C@@H]1[C@H]2CC[C@@H]3[C@@H]2C(C)(C)CCC[C@]13C.Cl[Zn]Cl
InChIInChI=1S/C34H60NP.2ClH.Zn/c1-9-35(10-2)36(21-27-23-13-15-25-29(23)31(3,4)17-11-19-33(25,27)7)22-28-24-14-16-26-30(24)32(5,6)18-12-20-34(26,28)8;;;/h23-30H,9-22H2,1-8H3;2*1H;/q;;;+2/p-2/t23-,24-,25-,26-,27-,28-,29-,30-,33+,34+;;;/m1.../s1
InChIKeyMTFKCJGBKDIRFS-RHXDBFFCSA-L
MW650.13 g/mol
LogP11.08
Rot. Bonds7

About N-[bis[[(1R,2R,7S,8R,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]methyl]phosphanyl]-N-ethylethanamine;dichlorozinc

N-[bis[[(1R,2R,7S,8R,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]methyl]phosphanyl]-N-ethylethanamine;dichlorozinc (PubChem CID 11093515) has the molecular formula C34H60Cl2NPZn and a molecular weight of 650.13 g/mol. Its IUPAC name is N-[bis[[(1R,2R,7S,8R,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]methyl]phosphanyl]-N-ethylethanamine;dichlorozinc.

Molecular Properties

Compound NameN-[bis[[(1R,2R,7S,8R,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]methyl]phosphanyl]-N-ethylethanamine;dichlorozinc
PubChem CID11093515
Molecular FormulaC34H60Cl2NPZn
Molecular Weight650.13 g/mol
Exact Mass647.31
IUPAC NameN-[bis[[(1R,2R,7S,8R,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]methyl]phosphanyl]-N-ethylethanamine;dichlorozinc
SMILESCCN(CC)P(C[C@@H]1[C@H]2CC[C@@H]3[C@@H]2C(C)(C)CCC[C@]13C)C[C@@H]1[C@H]2CC[C@@H]3[C@@H]2C(C)(C)CCC[C@]13C.Cl[Zn]Cl
InChIInChI=1S/C34H60NP.2ClH.Zn/c1-9-35(10-2)36(21-27-23-13-15-25-29(23)31(3,4)17-11-19-33(25,27)7)22-28-24-14-16-26-30(24)32(5,6)18-12-20-34(26,28)8;;;/h23-30H,9-22H2,1-8H3;2*1H;/q;;;+2/p-2/t23-,24-,25-,26-,27-,28-,29-,30-,33+,34+;;;/m1.../s1
InChIKeyMTFKCJGBKDIRFS-RHXDBFFCSA-L
XLogP11.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.13
LogP ≤ 511.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze N-[bis[[(1R,2R,7S,8R,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]methyl]phosphanyl]-N-ethylethanamine;dichlorozinc with MolForge

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Related Compounds

(1S)-1-[(1R,2S,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]prop-2-en-1-ol
CID 18503891
(1R)-1-[(1R,2R,7S,8S,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]but-3-en-1-ol
CID 16719663
[(1R,1bR,3aS,7aR,7bS,9aR)-4,4,7a,9a-tetramethyl-1,1a,1b,2,3,3a,5,6,7,7b,8,9-dodecahydrocyclopropa[a]phenanthren-1-yl]methanol
CID 101242466
(8aR)-1-ethyl-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 91148268
(1-methyl-6-bicyclo[3.1.0]hexanyl)methanol
CID 67940107
N,N-diethyl-2,2-dimethylcyclopentan-1-amine
CID 126990162
2,5,5,8a-tetramethyl-1-[(Z)-3-methylpent-2-enyl]-1,2,3,4,4a,6,7,8-octahydronaphthalene
CID 145155251
(8R,9S,10R,13S,14S)-4,4,10,13-tetramethyl-2,3,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 141235300
(5S,8R,9S,10S,13S,14S,17S)-17-ethyl-10-methyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-13-carbaldehyde
CID 164822332
(12R)-11,12-dibromo-17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 45043873
[(2S)-2,5,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]methanol
CID 142805256
(1R,2S,7R,10R)-3,3,7-trimethyltricyclo[5.5.0.02,10]dodecan-8-one
CID 134922448

Frequently Asked Questions

What is the IUPAC name of N-[bis[[(1R,2R,7S,8R,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]methyl]phosphanyl]-N-ethylethanamine;dichlorozinc?
The IUPAC name of N-[bis[[(1R,2R,7S,8R,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]methyl]phosphanyl]-N-ethylethanamine;dichlorozinc (CID 11093515) is N-[bis[[(1R,2R,7S,8R,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]methyl]phosphanyl]-N-ethylethanamine;dichlorozinc.
What is the SMILES notation for N-[bis[[(1R,2R,7S,8R,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]methyl]phosphanyl]-N-ethylethanamine;dichlorozinc?
The canonical SMILES for N-[bis[[(1R,2R,7S,8R,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]methyl]phosphanyl]-N-ethylethanamine;dichlorozinc is CCN(CC)P(C[C@@H]1[C@H]2CC[C@@H]3[C@@H]2C(C)(C)CCC[C@]13C)C[C@@H]1[C@H]2CC[C@@H]3[C@@H]2C(C)(C)CCC[C@]13C.Cl[Zn]Cl.
What is the InChIKey of N-[bis[[(1R,2R,7S,8R,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]methyl]phosphanyl]-N-ethylethanamine;dichlorozinc?
The InChIKey is MTFKCJGBKDIRFS-RHXDBFFCSA-L. The full InChI is InChI=1S/C34H60NP.2ClH.Zn/c1-9-35(10-2)36(21-27-23-13-15-25-29(23)31(3,4)17-11-19-33(25,27)7)22-28-24-14-16-26-30(24)32(5,6)18-12-20-34(26,28)8;;;/h23-30H,9-22H2,1-8H3;2*1H;/q;;;+2/p-2/t23-,24-,25-,26-,27-,28-,29-,30-,33+,34+;;;/m1.../s1.
What are the key properties of N-[bis[[(1R,2R,7S,8R,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]methyl]phosphanyl]-N-ethylethanamine;dichlorozinc?
N-[bis[[(1R,2R,7S,8R,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]methyl]phosphanyl]-N-ethylethanamine;dichlorozinc has a molecular weight of 650.13 g/mol, XLogP of 11.08, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis[[(1R,2R,7S,8R,9S)-3,3,7-trimethyl-8-tricyclo[5.4.0.02,9]undecanyl]methyl]phosphanyl]-N-ethylethanamine;dichlorozinc is sourced from PubChem (CID 11093515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).