1-N,6-N-bis(4-methoxycyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine

C44H76N2O2 — CID 140550217

IUPAC1-N,6-N-bis(4-methoxycyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
SMILESCOC1CCC(N(C2CCC(C)CC2)C2CCC3CCC4C5C(CCC2C35)CCC4N(C2CCC(C)CC2)C2CCC(OC)CC2)CC1
InChIInChI=1S/C44H76N2O2/c1-29-5-13-33(14-6-29)45(35-17-21-37(47-3)22-18-35)41-27-11-31-10-26-40-42(28-12-32-9-25-39(41)43(31)44(32)40)46(34-15-7-30(2)8-16-34)36-19-23-38(48-4)24-20-36/h29-44H,5-28H2,1-4H3
InChIKeyPPYCWWUOWGSZMZ-UHFFFAOYSA-N
MW665.10 g/mol
LogP10.27
Rot. Bonds8

About 1-N,6-N-bis(4-methoxycyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine

1-N,6-N-bis(4-methoxycyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine (PubChem CID 140550217) has the molecular formula C44H76N2O2 and a molecular weight of 665.10 g/mol. Its IUPAC name is 1-N,6-N-bis(4-methoxycyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine.

Molecular Properties

Compound Name1-N,6-N-bis(4-methoxycyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
PubChem CID140550217
Molecular FormulaC44H76N2O2
Molecular Weight665.10 g/mol
Exact Mass664.59
IUPAC Name1-N,6-N-bis(4-methoxycyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine
SMILESCOC1CCC(N(C2CCC(C)CC2)C2CCC3CCC4C5C(CCC2C35)CCC4N(C2CCC(C)CC2)C2CCC(OC)CC2)CC1
InChIInChI=1S/C44H76N2O2/c1-29-5-13-33(14-6-29)45(35-17-21-37(47-3)22-18-35)41-27-11-31-10-26-40-42(28-12-32-9-25-39(41)43(31)44(32)40)46(34-15-7-30(2)8-16-34)36-19-23-38(48-4)24-20-36/h29-44H,5-28H2,1-4H3
InChIKeyPPYCWWUOWGSZMZ-UHFFFAOYSA-N
XLogP10.27
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.10
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-N,6-N-bis(4-methoxycyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(4-methoxycyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?
The IUPAC name of 1-N,6-N-bis(4-methoxycyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine (CID 140550217) is 1-N,6-N-bis(4-methoxycyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine.
What is the SMILES notation for 1-N,6-N-bis(4-methoxycyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?
The canonical SMILES for 1-N,6-N-bis(4-methoxycyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine is COC1CCC(N(C2CCC(C)CC2)C2CCC3CCC4C5C(CCC2C35)CCC4N(C2CCC(C)CC2)C2CCC(OC)CC2)CC1.
What is the InChIKey of 1-N,6-N-bis(4-methoxycyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?
The InChIKey is PPYCWWUOWGSZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76N2O2/c1-29-5-13-33(14-6-29)45(35-17-21-37(47-3)22-18-35)41-27-11-31-10-26-40-42(28-12-32-9-25-39(41)43(31)44(32)40)46(34-15-7-30(2)8-16-34)36-19-23-38(48-4)24-20-36/h29-44H,5-28H2,1-4H3.
What are the key properties of 1-N,6-N-bis(4-methoxycyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine?
1-N,6-N-bis(4-methoxycyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine has a molecular weight of 665.10 g/mol, XLogP of 10.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-bis(4-methoxycyclohexyl)-1-N,6-N-bis(4-methylcyclohexyl)-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a,10b,10c-hexadecahydropyrene-1,6-diamine is sourced from PubChem (CID 140550217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).