carbonic acid;bis(2-(N,N'-dicyclohexylcarbamimidoyl)-1,1,3,3-tetramethylguanidine)

C37H72N10O3 — CID 157450332

IUPACcarbonic acid;bis(2-(N,N'-dicyclohexylcarbamimidoyl)-1,1,3,3-tetramethylguanidine)
SMILESCN(C)C(=N/C(=N\C1CCCCC1)NC1CCCCC1)N(C)C.CN(C)C(=N/C(=N\C1CCCCC1)NC1CCCCC1)N(C)C.O=C(O)O
InChIInChI=1S/2C18H35N5.CH2O3/c2*1-22(2)18(23(3)4)21-17(19-15-11-7-5-8-12-15)20-16-13-9-6-10-14-16;2-1(3)4/h2*15-16H,5-14H2,1-4H3,(H,19,20);(H2,2,3,4)
InChIKeyBSSLUTXXEPWZOF-UHFFFAOYSA-N
MW705.05 g/mol
LogP6.38
Rot. Bonds4

About carbonic acid;bis(2-(N,N'-dicyclohexylcarbamimidoyl)-1,1,3,3-tetramethylguanidine)

carbonic acid;bis(2-(N,N'-dicyclohexylcarbamimidoyl)-1,1,3,3-tetramethylguanidine) (PubChem CID 157450332) has the molecular formula C37H72N10O3 and a molecular weight of 705.05 g/mol. Its IUPAC name is carbonic acid;bis(2-(N,N'-dicyclohexylcarbamimidoyl)-1,1,3,3-tetramethylguanidine).

Molecular Properties

Compound Namecarbonic acid;bis(2-(N,N'-dicyclohexylcarbamimidoyl)-1,1,3,3-tetramethylguanidine)
PubChem CID157450332
Molecular FormulaC37H72N10O3
Molecular Weight705.05 g/mol
Exact Mass704.58
IUPAC Namecarbonic acid;bis(2-(N,N'-dicyclohexylcarbamimidoyl)-1,1,3,3-tetramethylguanidine)
SMILESCN(C)C(=N/C(=N\C1CCCCC1)NC1CCCCC1)N(C)C.CN(C)C(=N/C(=N\C1CCCCC1)NC1CCCCC1)N(C)C.O=C(O)O
InChIInChI=1S/2C18H35N5.CH2O3/c2*1-22(2)18(23(3)4)21-17(19-15-11-7-5-8-12-15)20-16-13-9-6-10-14-16;2-1(3)4/h2*15-16H,5-14H2,1-4H3,(H,19,20);(H2,2,3,4)
InChIKeyBSSLUTXXEPWZOF-UHFFFAOYSA-N
XLogP6.38
TPSA143.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.05
LogP ≤ 56.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;[[(N,N'-dicyclohexylcarbamimidoyl)amino]-(dimethylamino)methylidene]-dimethylazanium
CID 121302580
acetic acid;3-cyclohexyl-1,1-dimethylurea;ethane
CID 142518956
1-cyclohexyl-3-(dimethylamino)urea
CID 3617823
2-[bis(dimethylamino)methylidene]-N,N'-dicyclohexylpropanediamide
CID 100938462
3-cyclohexylimino-N-[4-(3-cyclohexyliminobutanoylamino)cyclohexyl]butanamide
CID 54169753
2,3-dicyclohexyl-1,1-bis(trimethylsilyl)guanidine
CID 15398506
2-[carboxymethyl-[1-(cyclopentylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 55244223
2,3-dicyclohexyl-1-methyl-1-(2-methylpropyl)guanidine
CID 89442983
cyclohexylcarbamic acid;hydrate
CID 172719994
2-[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]acetic acid
CID 43442622
propan-2-yl N,N'-dicyclohexylcarbamimidate
CID 10945389
3-amino-2-cyclohexyl-1,1-dimethylguanidine
CID 104883392

Frequently Asked Questions

What is the IUPAC name of carbonic acid;bis(2-(N,N'-dicyclohexylcarbamimidoyl)-1,1,3,3-tetramethylguanidine)?
The IUPAC name of carbonic acid;bis(2-(N,N'-dicyclohexylcarbamimidoyl)-1,1,3,3-tetramethylguanidine) (CID 157450332) is carbonic acid;bis(2-(N,N'-dicyclohexylcarbamimidoyl)-1,1,3,3-tetramethylguanidine).
What is the SMILES notation for carbonic acid;bis(2-(N,N'-dicyclohexylcarbamimidoyl)-1,1,3,3-tetramethylguanidine)?
The canonical SMILES for carbonic acid;bis(2-(N,N'-dicyclohexylcarbamimidoyl)-1,1,3,3-tetramethylguanidine) is CN(C)C(=N/C(=N\C1CCCCC1)NC1CCCCC1)N(C)C.CN(C)C(=N/C(=N\C1CCCCC1)NC1CCCCC1)N(C)C.O=C(O)O.
What is the InChIKey of carbonic acid;bis(2-(N,N'-dicyclohexylcarbamimidoyl)-1,1,3,3-tetramethylguanidine)?
The InChIKey is BSSLUTXXEPWZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H35N5.CH2O3/c2*1-22(2)18(23(3)4)21-17(19-15-11-7-5-8-12-15)20-16-13-9-6-10-14-16;2-1(3)4/h2*15-16H,5-14H2,1-4H3,(H,19,20);(H2,2,3,4).
What are the key properties of carbonic acid;bis(2-(N,N'-dicyclohexylcarbamimidoyl)-1,1,3,3-tetramethylguanidine)?
carbonic acid;bis(2-(N,N'-dicyclohexylcarbamimidoyl)-1,1,3,3-tetramethylguanidine) has a molecular weight of 705.05 g/mol, XLogP of 6.38, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;bis(2-(N,N'-dicyclohexylcarbamimidoyl)-1,1,3,3-tetramethylguanidine) is sourced from PubChem (CID 157450332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).