1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine

C34H48N4 — CID 162405664

IUPAC1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine
SMILESCN(Cc1cc2c(cn1)[C@@H]1C[C@H](C2)C1(C)C)C1CCCCC1N(C)Cc1cc2c(cn1)[C@@H]1C[C@H](C2)C1(C)C
InChIInChI=1S/C34H48N4/c1-33(2)23-11-21-13-25(35-17-27(21)29(33)15-23)19-37(5)31-9-7-8-10-32(31)38(6)20-26-14-22-12-24-16-30(34(24,3)4)28(22)18-36-26/h13-14,17-18,23-24,29-32H,7-12,15-16,19-20H2,1-6H3/t23-,24-,29-,30-,31?,32?/m0/s1
InChIKeyIGGALMKSHLTVNF-NGOUCSLCSA-N
MW512.79 g/mol
LogP6.72
Rot. Bonds6

About 1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine

1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine (PubChem CID 162405664) has the molecular formula C34H48N4 and a molecular weight of 512.79 g/mol. Its IUPAC name is 1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine
PubChem CID162405664
Molecular FormulaC34H48N4
Molecular Weight512.79 g/mol
Exact Mass512.39
IUPAC Name1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine
SMILESCN(Cc1cc2c(cn1)[C@@H]1C[C@H](C2)C1(C)C)C1CCCCC1N(C)Cc1cc2c(cn1)[C@@H]1C[C@H](C2)C1(C)C
InChIInChI=1S/C34H48N4/c1-33(2)23-11-21-13-25(35-17-27(21)29(33)15-23)19-37(5)31-9-7-8-10-32(31)38(6)20-26-14-22-12-24-16-30(34(24,3)4)28(22)18-36-26/h13-14,17-18,23-24,29-32H,7-12,15-16,19-20H2,1-6H3/t23-,24-,29-,30-,31?,32?/m0/s1
InChIKeyIGGALMKSHLTVNF-NGOUCSLCSA-N
XLogP6.72
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.79
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine?
The IUPAC name of 1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine (CID 162405664) is 1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine.
What is the SMILES notation for 1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine?
The canonical SMILES for 1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine is CN(Cc1cc2c(cn1)[C@@H]1C[C@H](C2)C1(C)C)C1CCCCC1N(C)Cc1cc2c(cn1)[C@@H]1C[C@H](C2)C1(C)C.
What is the InChIKey of 1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine?
The InChIKey is IGGALMKSHLTVNF-NGOUCSLCSA-N. The full InChI is InChI=1S/C34H48N4/c1-33(2)23-11-21-13-25(35-17-27(21)29(33)15-23)19-37(5)31-9-7-8-10-32(31)38(6)20-26-14-22-12-24-16-30(34(24,3)4)28(22)18-36-26/h13-14,17-18,23-24,29-32H,7-12,15-16,19-20H2,1-6H3/t23-,24-,29-,30-,31?,32?/m0/s1.
What are the key properties of 1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine?
1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine has a molecular weight of 512.79 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[[(1R,9R)-10,10-dimethyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-trien-5-yl]methyl]-1-N,2-N-dimethylcyclohexane-1,2-diamine is sourced from PubChem (CID 162405664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).