3-(3-bromophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine

C28H42BrN3O5 — CID 53302381

IUPAC3-(3-bromophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine
SMILESCCN(CC)/C(=N\CCO[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3)Nc1cccc(Br)c1
InChIInChI=1S/C28H42BrN3O5/c1-6-32(7-2)26(31-21-10-8-9-20(29)17-21)30-15-16-33-24-19(4)23-12-11-18(3)22-13-14-27(5)35-25(34-24)28(22,23)37-36-27/h8-10,17-19,22-25H,6-7,11-16H2,1-5H3,(H,30,31)/t18-,19-,22?,23+,24+,25-,27+,28?/m1/s1
InChIKeyHIAVLVWDQPTAAV-HAHMPTEHSA-N
MW580.56 g/mol
LogP5.78
Rot. Bonds7

About 3-(3-bromophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine

3-(3-bromophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine (PubChem CID 53302381) has the molecular formula C28H42BrN3O5 and a molecular weight of 580.56 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine.

Molecular Properties

Compound Name3-(3-bromophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine
PubChem CID53302381
Molecular FormulaC28H42BrN3O5
Molecular Weight580.56 g/mol
Exact Mass579.23
IUPAC Name3-(3-bromophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine
SMILESCCN(CC)/C(=N\CCO[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3)Nc1cccc(Br)c1
InChIInChI=1S/C28H42BrN3O5/c1-6-32(7-2)26(31-21-10-8-9-20(29)17-21)30-15-16-33-24-19(4)23-12-11-18(3)22-13-14-27(5)35-25(34-24)28(22,23)37-36-27/h8-10,17-19,22-25H,6-7,11-16H2,1-5H3,(H,30,31)/t18-,19-,22?,23+,24+,25-,27+,28?/m1/s1
InChIKeyHIAVLVWDQPTAAV-HAHMPTEHSA-N
XLogP5.78
TPSA73.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.56
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3-(3-bromophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine with MolForge

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Related Compounds

N-(3-bromophenyl)-N'-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]morpholine-4-carboximidamide
CID 53302382
N-(3-bromophenyl)-N'-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]morpholine-4-carboximidamide
CID 56654170
S-[3-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propyl] N,N-diethylcarbamothioate
CID 10321885
(1S,5R,9R)-10-(2-bromoethoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 166876566
2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol
CID 123201928
(1R,4R,5R,8S,9R,10S,12S,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 163004724
1-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-bis[2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine
CID 56656439
(1S,4S,5R,8S,9S,10R,12R,13R)-10-butoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11724830
N-methyl-2-[[(1R,5R,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
CID 161237893
(1S,4S,5R,8S,9R,10S,12R,13R)-10-(3-bromopropoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10001320
methyl 3-[3-[[(1R,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]propoxy]benzoate
CID 151838931
(4S,5R,8S,9R,10S,12R,13R)-10-(5-bromopentoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 164831408

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine?
The IUPAC name of 3-(3-bromophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine (CID 53302381) is 3-(3-bromophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine.
What is the SMILES notation for 3-(3-bromophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine?
The canonical SMILES for 3-(3-bromophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine is CCN(CC)/C(=N\CCO[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3)Nc1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine?
The InChIKey is HIAVLVWDQPTAAV-HAHMPTEHSA-N. The full InChI is InChI=1S/C28H42BrN3O5/c1-6-32(7-2)26(31-21-10-8-9-20(29)17-21)30-15-16-33-24-19(4)23-12-11-18(3)22-13-14-27(5)35-25(34-24)28(22,23)37-36-27/h8-10,17-19,22-25H,6-7,11-16H2,1-5H3,(H,30,31)/t18-,19-,22?,23+,24+,25-,27+,28?/m1/s1.
What are the key properties of 3-(3-bromophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine?
3-(3-bromophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine has a molecular weight of 580.56 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine is sourced from PubChem (CID 53302381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).