1-[(2-bromophenyl)methyl]-3-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]imidazol-1-ium bromide

C37H54Br2N2 — CID 155514735

IUPAC1-[(2-bromophenyl)methyl]-3-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]imidazol-1-ium bromide
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](n4cc[n+](Cc5ccccc5Br)c4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C.[Br-]
InChIInChI=1S/C37H54BrN2.BrH/c1-25(2)9-8-10-26(3)30-13-14-31-29-21-34(40-20-19-39(24-40)23-27-11-6-7-12-33(27)38)37-22-28(37)15-18-36(37,5)32(29)16-17-35(30,31)4;/h6-7,11-12,19-20,24-26,28-32,34H,8-10,13-18,21-23H2,1-5H3;1H/q+1;/p-1/t26-,28-,29+,30-,31+,32+,34+,35-,36-,37+;/m1./s1
InChIKeyDZYXGIVPIFDPBV-WQBGNKLNSA-M
MW686.66 g/mol
LogP6.86
Rot. Bonds8

About 1-[(2-bromophenyl)methyl]-3-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]imidazol-1-ium bromide

1-[(2-bromophenyl)methyl]-3-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]imidazol-1-ium bromide (PubChem CID 155514735) has the molecular formula C37H54Br2N2 and a molecular weight of 686.66 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-3-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]imidazol-1-ium bromide.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-3-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]imidazol-1-ium bromide
PubChem CID155514735
Molecular FormulaC37H54Br2N2
Molecular Weight686.66 g/mol
Exact Mass684.27
IUPAC Name1-[(2-bromophenyl)methyl]-3-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]imidazol-1-ium bromide
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](n4cc[n+](Cc5ccccc5Br)c4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C.[Br-]
InChIInChI=1S/C37H54BrN2.BrH/c1-25(2)9-8-10-26(3)30-13-14-31-29-21-34(40-20-19-39(24-40)23-27-11-6-7-12-33(27)38)37-22-28(37)15-18-36(37,5)32(29)16-17-35(30,31)4;/h6-7,11-12,19-20,24-26,28-32,34H,8-10,13-18,21-23H2,1-5H3;1H/q+1;/p-1/t26-,28-,29+,30-,31+,32+,34+,35-,36-,37+;/m1./s1
InChIKeyDZYXGIVPIFDPBV-WQBGNKLNSA-M
XLogP6.86
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.66
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[(2-bromophenyl)methyl]-3-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]imidazol-1-ium bromide with MolForge

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Related Compounds

(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-phenylsulfanylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 102498204
(1S,2R,5R,7R,8S,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 92526652
6-chloro-9-[(1S,2R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]purine
CID 102206567
[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate
CID 99576921
[2,15-dimethyl-14-(6-methylheptan-2-yl)-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate
CID 5044580
[(1R,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-bromoacetate
CID 125030923
[(1S,2R,5R,7R,8S,10S,11R,14S,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-iodoacetate
CID 125031255
[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-2,15-dimethyl-14-[(2S)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate
CID 99577180
[2,15-dimethyl-14-(6-methylheptan-2-yl)-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl] 2-chloroacetate
CID 4126020
1-[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]-3-(naphthalen-2-ylmethyl)imidazol-3-ium bromide
CID 155553899
(2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylheptanoic acid
CID 23583066
(4R)-4-[(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pentan-1-ol
CID 22841273

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-3-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]imidazol-1-ium bromide?
The IUPAC name of 1-[(2-bromophenyl)methyl]-3-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]imidazol-1-ium bromide (CID 155514735) is 1-[(2-bromophenyl)methyl]-3-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]imidazol-1-ium bromide.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-3-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]imidazol-1-ium bromide?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-3-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]imidazol-1-ium bromide is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](n4cc[n+](Cc5ccccc5Br)c4)[C@]45C[C@H]4CC[C@]5(C)[C@H]3CC[C@]12C.[Br-].
What is the InChIKey of 1-[(2-bromophenyl)methyl]-3-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]imidazol-1-ium bromide?
The InChIKey is DZYXGIVPIFDPBV-WQBGNKLNSA-M. The full InChI is InChI=1S/C37H54BrN2.BrH/c1-25(2)9-8-10-26(3)30-13-14-31-29-21-34(40-20-19-39(24-40)23-27-11-6-7-12-33(27)38)37-22-28(37)15-18-36(37,5)32(29)16-17-35(30,31)4;/h6-7,11-12,19-20,24-26,28-32,34H,8-10,13-18,21-23H2,1-5H3;1H/q+1;/p-1/t26-,28-,29+,30-,31+,32+,34+,35-,36-,37+;/m1./s1.
What are the key properties of 1-[(2-bromophenyl)methyl]-3-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]imidazol-1-ium bromide?
1-[(2-bromophenyl)methyl]-3-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]imidazol-1-ium bromide has a molecular weight of 686.66 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-3-[(1S,2R,5R,7R,8S,10S,11S,14R,15R)-2,15-dimethyl-14-[(2R)-6-methylheptan-2-yl]-8-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]imidazol-1-ium bromide is sourced from PubChem (CID 155514735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).