1-cyano-2-[4-[[(cyanoamino)-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]guanidine

C52H66Cl4N12O6S2 — CID 167206802

IUPAC1-cyano-2-[4-[[(cyanoamino)-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]guanidine
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)NCCOCCOCCN/C(=N/CCCC/N=C(\NC#N)NCCOCCOCCNS(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC#N)c2)C1
InChIInChI=1S/C52H66Cl4N12O6S2/c1-67-31-45(43-27-39(53)29-49(55)47(43)33-67)37-7-5-9-41(25-37)75(69)65-15-19-73-23-21-71-17-13-61-51(63-35-57)59-11-3-4-12-60-52(64-36-58)62-14-18-72-22-24-74-20-16-66-76(70)42-10-6-8-38(26-42)46-32-68(2)34-48-44(46)28-40(54)30-50(48)56/h5-10,25-30,45-46,65-66H,3-4,11-24,31-34H2,1-2H3,(H2,59,61,63)(H2,60,62,64)
InChIKeyDREZUVKLEOVTFV-UHFFFAOYSA-N
MW1161.12 g/mol
LogP6.26
Rot. Bonds29

About 1-cyano-2-[4-[[(cyanoamino)-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]guanidine

1-cyano-2-[4-[[(cyanoamino)-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]guanidine (PubChem CID 167206802) has the molecular formula C52H66Cl4N12O6S2 and a molecular weight of 1161.12 g/mol. Its IUPAC name is 1-cyano-2-[4-[[(cyanoamino)-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-[4-[[(cyanoamino)-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]guanidine
PubChem CID167206802
Molecular FormulaC52H66Cl4N12O6S2
Molecular Weight1161.12 g/mol
Exact Mass1158.34
IUPAC Name1-cyano-2-[4-[[(cyanoamino)-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]guanidine
SMILESCN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)NCCOCCOCCN/C(=N/CCCC/N=C(\NC#N)NCCOCCOCCNS(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC#N)c2)C1
InChIInChI=1S/C52H66Cl4N12O6S2/c1-67-31-45(43-27-39(53)29-49(55)47(43)33-67)37-7-5-9-41(25-37)75(69)65-15-19-73-23-21-71-17-13-61-51(63-35-57)59-11-3-4-12-60-52(64-36-58)62-14-18-72-22-24-74-20-16-66-76(70)42-10-6-8-38(26-42)46-32-68(2)34-48-44(46)28-40(54)30-50(48)56/h5-10,25-30,45-46,65-66H,3-4,11-24,31-34H2,1-2H3,(H2,59,61,63)(H2,60,62,64)
InChIKeyDREZUVKLEOVTFV-UHFFFAOYSA-N
XLogP6.26
TPSA222.02 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001161.12
LogP ≤ 56.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-cyano-2-[4-[[(cyanoamino)-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[4-[[(cyanoamino)-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]guanidine?
The IUPAC name of 1-cyano-2-[4-[[(cyanoamino)-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]guanidine (CID 167206802) is 1-cyano-2-[4-[[(cyanoamino)-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-[4-[[(cyanoamino)-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]guanidine?
The canonical SMILES for 1-cyano-2-[4-[[(cyanoamino)-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]guanidine is CN1Cc2c(Cl)cc(Cl)cc2C(c2cccc(S(=O)NCCOCCOCCN/C(=N/CCCC/N=C(\NC#N)NCCOCCOCCNS(=O)c3cccc(C4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)NC#N)c2)C1.
What is the InChIKey of 1-cyano-2-[4-[[(cyanoamino)-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]guanidine?
The InChIKey is DREZUVKLEOVTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66Cl4N12O6S2/c1-67-31-45(43-27-39(53)29-49(55)47(43)33-67)37-7-5-9-41(25-37)75(69)65-15-19-73-23-21-71-17-13-61-51(63-35-57)59-11-3-4-12-60-52(64-36-58)62-14-18-72-22-24-74-20-16-66-76(70)42-10-6-8-38(26-42)46-32-68(2)34-48-44(46)28-40(54)30-50(48)56/h5-10,25-30,45-46,65-66H,3-4,11-24,31-34H2,1-2H3,(H2,59,61,63)(H2,60,62,64).
What are the key properties of 1-cyano-2-[4-[[(cyanoamino)-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]guanidine?
1-cyano-2-[4-[[(cyanoamino)-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]guanidine has a molecular weight of 1161.12 g/mol, XLogP of 6.26, 29 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[4-[[(cyanoamino)-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethylamino]methylidene]amino]butyl]-3-[2-[2-[2-[[3-(6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)phenyl]sulfinylamino]ethoxy]ethoxy]ethyl]guanidine is sourced from PubChem (CID 167206802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).