8-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,35-tetramine

C33H62N12 — CID 173458921

IUPAC8-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,35-tetramine
SMILESCC1C(N)C(N)C(N)C2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCC(N)C41
InChIInChI=1S/C33H62N12/c1-13-20-22(24(36)25(37)23(13)35)33-44-31(20)42-29-17-10-5-4-9-16(17)27(40-29)38-26-14-7-2-3-8-15(14)28(39-26)41-30-18-11-6-12-19(34)21(18)32(43-30)45-33/h13-33,38-45H,2-12,34-37H2,1H3
InChIKeyVYUDCWWOTCOAHG-UHFFFAOYSA-N
MW626.94 g/mol
LogP-1.40
Rot. Bonds

About 8-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,35-tetramine

8-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,35-tetramine (PubChem CID 173458921) has the molecular formula C33H62N12 and a molecular weight of 626.94 g/mol. Its IUPAC name is 8-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,35-tetramine.

Molecular Properties

Compound Name8-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,35-tetramine
PubChem CID173458921
Molecular FormulaC33H62N12
Molecular Weight626.94 g/mol
Exact Mass626.52
IUPAC Name8-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,35-tetramine
SMILESCC1C(N)C(N)C(N)C2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCC(N)C41
InChIInChI=1S/C33H62N12/c1-13-20-22(24(36)25(37)23(13)35)33-44-31(20)42-29-17-10-5-4-9-16(17)27(40-29)38-26-14-7-2-3-8-15(14)28(39-26)41-30-18-11-6-12-19(34)21(18)32(43-30)45-33/h13-33,38-45H,2-12,34-37H2,1H3
InChIKeyVYUDCWWOTCOAHG-UHFFFAOYSA-N
XLogP-1.40
TPSA200.32 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500626.94
LogP ≤ 5-1.40
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Analyze 8-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,35-tetramine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,35-tetramine?
The IUPAC name of 8-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,35-tetramine (CID 173458921) is 8-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,35-tetramine.
What is the SMILES notation for 8-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,35-tetramine?
The canonical SMILES for 8-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,35-tetramine is CC1C(N)C(N)C(N)C2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCC(N)C41.
What is the InChIKey of 8-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,35-tetramine?
The InChIKey is VYUDCWWOTCOAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62N12/c1-13-20-22(24(36)25(37)23(13)35)33-44-31(20)42-29-17-10-5-4-9-16(17)27(40-29)38-26-14-7-2-3-8-15(14)28(39-26)41-30-18-11-6-12-19(34)21(18)32(43-30)45-33/h13-33,38-45H,2-12,34-37H2,1H3.
What are the key properties of 8-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,35-tetramine?
8-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,35-tetramine has a molecular weight of 626.94 g/mol, XLogP of -1.40, 0 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5,6,7,35-tetramine is sourced from PubChem (CID 173458921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).