ethane;N-methyl-5-(4,6,7-trichloro-20'-ethyl-5-methyl-3-methylidenespiro[2H-indene-1,13'-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene]-6'-yl)pent-1-en-2-amine

C42H54Cl3N3 — CID 166082919

IUPACethane;N-methyl-5-(4,6,7-trichloro-20'-ethyl-5-methyl-3-methylidenespiro[2H-indene-1,13'-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene]-6'-yl)pent-1-en-2-amine
SMILESC=C(CCCN1CCCc2cc3c(cc21)Cc1cc2c(cc1C31CC(=C)c3c(Cl)c(C)c(Cl)c(Cl)c31)CCCN2CC)NC.CC.CC
InChIInChI=1S/C38H42Cl3N3.2C2H6/c1-6-43-13-8-11-25-17-29-27(19-31(25)43)16-28-20-32-26(12-9-15-44(32)14-7-10-23(3)42-5)18-30(28)38(29)21-22(2)33-34(38)37(41)36(40)24(4)35(33)39;2*1-2/h17-20,42H,2-3,6-16,21H2,1,4-5H3;2*1-2H3
InChIKeyQNQXHSOHDGOGAS-UHFFFAOYSA-N
MW707.27 g/mol
LogP11.70
Rot. Bonds6

About ethane;N-methyl-5-(4,6,7-trichloro-20'-ethyl-5-methyl-3-methylidenespiro[2H-indene-1,13'-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene]-6'-yl)pent-1-en-2-amine

ethane;N-methyl-5-(4,6,7-trichloro-20'-ethyl-5-methyl-3-methylidenespiro[2H-indene-1,13'-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene]-6'-yl)pent-1-en-2-amine (PubChem CID 166082919) has the molecular formula C42H54Cl3N3 and a molecular weight of 707.27 g/mol. Its IUPAC name is ethane;N-methyl-5-(4,6,7-trichloro-20'-ethyl-5-methyl-3-methylidenespiro[2H-indene-1,13'-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene]-6'-yl)pent-1-en-2-amine.

Molecular Properties

Compound Nameethane;N-methyl-5-(4,6,7-trichloro-20'-ethyl-5-methyl-3-methylidenespiro[2H-indene-1,13'-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene]-6'-yl)pent-1-en-2-amine
PubChem CID166082919
Molecular FormulaC42H54Cl3N3
Molecular Weight707.27 g/mol
Exact Mass705.34
IUPAC Nameethane;N-methyl-5-(4,6,7-trichloro-20'-ethyl-5-methyl-3-methylidenespiro[2H-indene-1,13'-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene]-6'-yl)pent-1-en-2-amine
SMILESC=C(CCCN1CCCc2cc3c(cc21)Cc1cc2c(cc1C31CC(=C)c3c(Cl)c(C)c(Cl)c(Cl)c31)CCCN2CC)NC.CC.CC
InChIInChI=1S/C38H42Cl3N3.2C2H6/c1-6-43-13-8-11-25-17-29-27(19-31(25)43)16-28-20-32-26(12-9-15-44(32)14-7-10-23(3)42-5)18-30(28)38(29)21-22(2)33-34(38)37(41)36(40)24(4)35(33)39;2*1-2/h17-20,42H,2-3,6-16,21H2,1,4-5H3;2*1-2H3
InChIKeyQNQXHSOHDGOGAS-UHFFFAOYSA-N
XLogP11.70
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.27
LogP ≤ 511.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze ethane;N-methyl-5-(4,6,7-trichloro-20'-ethyl-5-methyl-3-methylidenespiro[2H-indene-1,13'-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene]-6'-yl)pent-1-en-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-5-(4,6,7-trichloro-20'-ethyl-5-methyl-3-methylidenespiro[2H-indene-1,13'-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene]-6'-yl)pent-1-en-2-amine?
The IUPAC name of ethane;N-methyl-5-(4,6,7-trichloro-20'-ethyl-5-methyl-3-methylidenespiro[2H-indene-1,13'-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene]-6'-yl)pent-1-en-2-amine (CID 166082919) is ethane;N-methyl-5-(4,6,7-trichloro-20'-ethyl-5-methyl-3-methylidenespiro[2H-indene-1,13'-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene]-6'-yl)pent-1-en-2-amine.
What is the SMILES notation for ethane;N-methyl-5-(4,6,7-trichloro-20'-ethyl-5-methyl-3-methylidenespiro[2H-indene-1,13'-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene]-6'-yl)pent-1-en-2-amine?
The canonical SMILES for ethane;N-methyl-5-(4,6,7-trichloro-20'-ethyl-5-methyl-3-methylidenespiro[2H-indene-1,13'-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene]-6'-yl)pent-1-en-2-amine is C=C(CCCN1CCCc2cc3c(cc21)Cc1cc2c(cc1C31CC(=C)c3c(Cl)c(C)c(Cl)c(Cl)c31)CCCN2CC)NC.CC.CC.
What is the InChIKey of ethane;N-methyl-5-(4,6,7-trichloro-20'-ethyl-5-methyl-3-methylidenespiro[2H-indene-1,13'-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene]-6'-yl)pent-1-en-2-amine?
The InChIKey is QNQXHSOHDGOGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42Cl3N3.2C2H6/c1-6-43-13-8-11-25-17-29-27(19-31(25)43)16-28-20-32-26(12-9-15-44(32)14-7-10-23(3)42-5)18-30(28)38(29)21-22(2)33-34(38)37(41)36(40)24(4)35(33)39;2*1-2/h17-20,42H,2-3,6-16,21H2,1,4-5H3;2*1-2H3.
What are the key properties of ethane;N-methyl-5-(4,6,7-trichloro-20'-ethyl-5-methyl-3-methylidenespiro[2H-indene-1,13'-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene]-6'-yl)pent-1-en-2-amine?
ethane;N-methyl-5-(4,6,7-trichloro-20'-ethyl-5-methyl-3-methylidenespiro[2H-indene-1,13'-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene]-6'-yl)pent-1-en-2-amine has a molecular weight of 707.27 g/mol, XLogP of 11.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-5-(4,6,7-trichloro-20'-ethyl-5-methyl-3-methylidenespiro[2H-indene-1,13'-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,10,15,21-hexaene]-6'-yl)pent-1-en-2-amine is sourced from PubChem (CID 166082919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).