ethyl-[[3,3,14,14-tetracyclohexyl-21-(dimethylamino)-10-(methylaminomethyl)-17-trimethylstannyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(22),2(9),4(8),5,10,12,15(19),16,20-nonaen-6-yl]methyl]tin

C54H76N2S2Sn2 — CID 140721309

IUPACethyl-[[3,3,14,14-tetracyclohexyl-21-(dimethylamino)-10-(methylaminomethyl)-17-trimethylstannyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(22),2(9),4(8),5,10,12,15(19),16,20-nonaen-6-yl]methyl]tin
SMILESCC[Sn]Cc1cc2c(s1)-c1c(CNC)cc3c4c(c(N(C)C)cc3c1C2(C1CCCCC1)C1CCCCC1)-c1sc([Sn](C)(C)C)cc1C4(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C49H62N2S2.C2H5.3CH3.2Sn/c1-31-27-40-47(53-31)42-32(30-50-2)28-37-38(44(42)49(40,35-21-13-7-14-22-35)36-23-15-8-16-24-36)29-41(51(3)4)43-45(37)48(33-17-9-5-10-18-33,34-19-11-6-12-20-34)39-25-26-52-46(39)43;1-2;;;;;/h25,27-29,33-36,50H,1,5-24,30H2,2-4H3;1H2,2H3;3*1H3;;
InChIKeyCCHXFCBYLWLSAE-UHFFFAOYSA-N
MW1054.77 g/mol
LogP14.79
Rot. Bonds11

About ethyl-[[3,3,14,14-tetracyclohexyl-21-(dimethylamino)-10-(methylaminomethyl)-17-trimethylstannyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(22),2(9),4(8),5,10,12,15(19),16,20-nonaen-6-yl]methyl]tin

ethyl-[[3,3,14,14-tetracyclohexyl-21-(dimethylamino)-10-(methylaminomethyl)-17-trimethylstannyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(22),2(9),4(8),5,10,12,15(19),16,20-nonaen-6-yl]methyl]tin (PubChem CID 140721309) has the molecular formula C54H76N2S2Sn2 and a molecular weight of 1054.77 g/mol. Its IUPAC name is ethyl-[[3,3,14,14-tetracyclohexyl-21-(dimethylamino)-10-(methylaminomethyl)-17-trimethylstannyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(22),2(9),4(8),5,10,12,15(19),16,20-nonaen-6-yl]methyl]tin.

Molecular Properties

Compound Nameethyl-[[3,3,14,14-tetracyclohexyl-21-(dimethylamino)-10-(methylaminomethyl)-17-trimethylstannyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(22),2(9),4(8),5,10,12,15(19),16,20-nonaen-6-yl]methyl]tin
PubChem CID140721309
Molecular FormulaC54H76N2S2Sn2
Molecular Weight1054.77 g/mol
Exact Mass1056.35
IUPAC Nameethyl-[[3,3,14,14-tetracyclohexyl-21-(dimethylamino)-10-(methylaminomethyl)-17-trimethylstannyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(22),2(9),4(8),5,10,12,15(19),16,20-nonaen-6-yl]methyl]tin
SMILESCC[Sn]Cc1cc2c(s1)-c1c(CNC)cc3c4c(c(N(C)C)cc3c1C2(C1CCCCC1)C1CCCCC1)-c1sc([Sn](C)(C)C)cc1C4(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C49H62N2S2.C2H5.3CH3.2Sn/c1-31-27-40-47(53-31)42-32(30-50-2)28-37-38(44(42)49(40,35-21-13-7-14-22-35)36-23-15-8-16-24-36)29-41(51(3)4)43-45(37)48(33-17-9-5-10-18-33,34-19-11-6-12-20-34)39-25-26-52-46(39)43;1-2;;;;;/h25,27-29,33-36,50H,1,5-24,30H2,2-4H3;1H2,2H3;3*1H3;;
InChIKeyCCHXFCBYLWLSAE-UHFFFAOYSA-N
XLogP14.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.77
LogP ≤ 514.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl-[[3,3,14,14-tetracyclohexyl-21-(dimethylamino)-10-(methylaminomethyl)-17-trimethylstannyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(22),2(9),4(8),5,10,12,15(19),16,20-nonaen-6-yl]methyl]tin with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl-[[3,3,14,14-tetracyclohexyl-21-(dimethylamino)-10-(methylaminomethyl)-17-trimethylstannyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(22),2(9),4(8),5,10,12,15(19),16,20-nonaen-6-yl]methyl]tin?
The IUPAC name of ethyl-[[3,3,14,14-tetracyclohexyl-21-(dimethylamino)-10-(methylaminomethyl)-17-trimethylstannyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(22),2(9),4(8),5,10,12,15(19),16,20-nonaen-6-yl]methyl]tin (CID 140721309) is ethyl-[[3,3,14,14-tetracyclohexyl-21-(dimethylamino)-10-(methylaminomethyl)-17-trimethylstannyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(22),2(9),4(8),5,10,12,15(19),16,20-nonaen-6-yl]methyl]tin.
What is the SMILES notation for ethyl-[[3,3,14,14-tetracyclohexyl-21-(dimethylamino)-10-(methylaminomethyl)-17-trimethylstannyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(22),2(9),4(8),5,10,12,15(19),16,20-nonaen-6-yl]methyl]tin?
The canonical SMILES for ethyl-[[3,3,14,14-tetracyclohexyl-21-(dimethylamino)-10-(methylaminomethyl)-17-trimethylstannyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(22),2(9),4(8),5,10,12,15(19),16,20-nonaen-6-yl]methyl]tin is CC[Sn]Cc1cc2c(s1)-c1c(CNC)cc3c4c(c(N(C)C)cc3c1C2(C1CCCCC1)C1CCCCC1)-c1sc([Sn](C)(C)C)cc1C4(C1CCCCC1)C1CCCCC1.
What is the InChIKey of ethyl-[[3,3,14,14-tetracyclohexyl-21-(dimethylamino)-10-(methylaminomethyl)-17-trimethylstannyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(22),2(9),4(8),5,10,12,15(19),16,20-nonaen-6-yl]methyl]tin?
The InChIKey is CCHXFCBYLWLSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N2S2.C2H5.3CH3.2Sn/c1-31-27-40-47(53-31)42-32(30-50-2)28-37-38(44(42)49(40,35-21-13-7-14-22-35)36-23-15-8-16-24-36)29-41(51(3)4)43-45(37)48(33-17-9-5-10-18-33,34-19-11-6-12-20-34)39-25-26-52-46(39)43;1-2;;;;;/h25,27-29,33-36,50H,1,5-24,30H2,2-4H3;1H2,2H3;3*1H3;;.
What are the key properties of ethyl-[[3,3,14,14-tetracyclohexyl-21-(dimethylamino)-10-(methylaminomethyl)-17-trimethylstannyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(22),2(9),4(8),5,10,12,15(19),16,20-nonaen-6-yl]methyl]tin?
ethyl-[[3,3,14,14-tetracyclohexyl-21-(dimethylamino)-10-(methylaminomethyl)-17-trimethylstannyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(22),2(9),4(8),5,10,12,15(19),16,20-nonaen-6-yl]methyl]tin has a molecular weight of 1054.77 g/mol, XLogP of 14.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[[3,3,14,14-tetracyclohexyl-21-(dimethylamino)-10-(methylaminomethyl)-17-trimethylstannyl-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(22),2(9),4(8),5,10,12,15(19),16,20-nonaen-6-yl]methyl]tin is sourced from PubChem (CID 140721309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).