9-(2,2-dimethylpropyl)-N,N-dimethyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine

C32H29N3 — CID 170232479

IUPAC9-(2,2-dimethylpropyl)-N,N-dimethyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine
SMILESCN(C)c1c2ccccc2cc2c3nccc4cc(CC(C)(C)C)c5c6ccccc6n(c12)c5c43
InChIInChI=1S/C32H29N3/c1-32(2,3)18-21-16-20-14-15-33-28-24-17-19-10-6-7-11-22(19)29(34(4)5)30(24)35-25-13-9-8-12-23(25)26(21)31(35)27(20)28/h6-17H,18H2,1-5H3
InChIKeyGZMCPTPOYXWNEE-UHFFFAOYSA-N
MW455.61 g/mol
LogP8.19
Rot. Bonds2

About 9-(2,2-dimethylpropyl)-N,N-dimethyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine

9-(2,2-dimethylpropyl)-N,N-dimethyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine (PubChem CID 170232479) has the molecular formula C32H29N3 and a molecular weight of 455.61 g/mol. Its IUPAC name is 9-(2,2-dimethylpropyl)-N,N-dimethyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine.

Molecular Properties

Compound Name9-(2,2-dimethylpropyl)-N,N-dimethyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine
PubChem CID170232479
Molecular FormulaC32H29N3
Molecular Weight455.61 g/mol
Exact Mass455.24
IUPAC Name9-(2,2-dimethylpropyl)-N,N-dimethyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine
SMILESCN(C)c1c2ccccc2cc2c3nccc4cc(CC(C)(C)C)c5c6ccccc6n(c12)c5c43
InChIInChI=1S/C32H29N3/c1-32(2,3)18-21-16-20-14-15-33-28-24-17-19-10-6-7-11-22(19)29(34(4)5)30(24)35-25-13-9-8-12-23(25)26(21)31(35)27(20)28/h6-17H,18H2,1-5H3
InChIKeyGZMCPTPOYXWNEE-UHFFFAOYSA-N
XLogP8.19
TPSA20.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-(2,2-dimethylpropyl)-N,N-dimethyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine with MolForge

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Related Compounds

N,N-dimethyl-9-(2-methylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine
CID 170232474
9,20-bis(2,2-dimethylpropyl)-24-methyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene
CID 170232867
9,20,24-tris(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene
CID 170232699
20-tert-butyl-9,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16(25),17,19,21,23,26-tridecaene
CID 170232753
5,9,20,24-tetrakis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8,10,12,14,16(25),17,19,21,23,26-tridecaene
CID 170234459
3-(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl)-2,2-dimethylpropanenitrile
CID 170231105
10-(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170234187
5,23-bis(2,2-dimethylpropyl)-1,18-diazaheptacyclo[14.9.1.117,21.02,7.08,26.09,14.025,27]heptacosa-2(7),3,5,8(26),9,11,13,15,17,19,21,23,25(27)-tridecaene
CID 166029372
14-(2,2-dimethylpropyl)-3,5-dimethyl-1,9,11-triazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16,18,20-undecaene
CID 170231692
4,24-bis(2,2-dimethylpropyl)-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2(7),3,5,8(26),9,11(27),12,14,16,18,20,22,24-tridecaene
CID 170233832
22,24-dimethyl-9-phenyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaene
CID 170232828
(3-tert-butyl-5-methyl-1,9-diazahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2(7),3,5,8,10,12,14,16,18,20,22-undecaen-14-yl) thiohypoiodite
CID 170231087

Frequently Asked Questions

What is the IUPAC name of 9-(2,2-dimethylpropyl)-N,N-dimethyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine?
The IUPAC name of 9-(2,2-dimethylpropyl)-N,N-dimethyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine (CID 170232479) is 9-(2,2-dimethylpropyl)-N,N-dimethyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine.
What is the SMILES notation for 9-(2,2-dimethylpropyl)-N,N-dimethyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine?
The canonical SMILES for 9-(2,2-dimethylpropyl)-N,N-dimethyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine is CN(C)c1c2ccccc2cc2c3nccc4cc(CC(C)(C)C)c5c6ccccc6n(c12)c5c43.
What is the InChIKey of 9-(2,2-dimethylpropyl)-N,N-dimethyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine?
The InChIKey is GZMCPTPOYXWNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3/c1-32(2,3)18-21-16-20-14-15-33-28-24-17-19-10-6-7-11-22(19)29(34(4)5)30(24)35-25-13-9-8-12-23(25)26(21)31(35)27(20)28/h6-17H,18H2,1-5H3.
What are the key properties of 9-(2,2-dimethylpropyl)-N,N-dimethyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine?
9-(2,2-dimethylpropyl)-N,N-dimethyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine has a molecular weight of 455.61 g/mol, XLogP of 8.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-dimethylpropyl)-N,N-dimethyl-1,14-diazaheptacyclo[13.10.2.02,7.08,26.011,27.016,25.018,23]heptacosa-2,4,6,8,10,12,14,16,18,20,22,24,26-tridecaen-24-amine is sourced from PubChem (CID 170232479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).