2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin-5-ylmethanamine

C20H37N5 — CID 123870776

IUPAC2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin-5-ylmethanamine
SMILESNCC1C2CCC(CC3CCC(CC4CCC(N4)C4CCC1N4)N3)N2
InChIInChI=1S/C20H37N5/c21-11-16-17-5-3-14(23-17)9-12-1-2-13(22-12)10-15-4-6-19(24-15)20-8-7-18(16)25-20/h12-20,22-25H,1-11,21H2
InChIKeyIBJXEVQTBMYTNS-UHFFFAOYSA-N
MW347.55 g/mol
LogP0.84
Rot. Bonds1

About 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin-5-ylmethanamine

2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin-5-ylmethanamine (PubChem CID 123870776) has the molecular formula C20H37N5 and a molecular weight of 347.55 g/mol. Its IUPAC name is 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin-5-ylmethanamine.

Molecular Properties

Compound Name2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin-5-ylmethanamine
PubChem CID123870776
Molecular FormulaC20H37N5
Molecular Weight347.55 g/mol
Exact Mass347.30
IUPAC Name2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin-5-ylmethanamine
SMILESNCC1C2CCC(CC3CCC(CC4CCC(N4)C4CCC1N4)N3)N2
InChIInChI=1S/C20H37N5/c21-11-16-17-5-3-14(23-17)9-12-1-2-13(22-12)10-15-4-6-19(24-15)20-8-7-18(16)25-20/h12-20,22-25H,1-11,21H2
InChIKeyIBJXEVQTBMYTNS-UHFFFAOYSA-N
XLogP0.84
TPSA74.14 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin-5-ylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin-5-ylmethanamine?
The IUPAC name of 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin-5-ylmethanamine (CID 123870776) is 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin-5-ylmethanamine.
What is the SMILES notation for 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin-5-ylmethanamine?
The canonical SMILES for 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin-5-ylmethanamine is NCC1C2CCC(CC3CCC(CC4CCC(N4)C4CCC1N4)N3)N2.
What is the InChIKey of 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin-5-ylmethanamine?
The InChIKey is IBJXEVQTBMYTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5/c21-11-16-17-5-3-14(23-17)9-12-1-2-13(22-12)10-15-4-6-19(24-15)20-8-7-18(16)25-20/h12-20,22-25H,1-11,21H2.
What are the key properties of 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin-5-ylmethanamine?
2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin-5-ylmethanamine has a molecular weight of 347.55 g/mol, XLogP of 0.84, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,21,22,23,24-docosahydro-1H-corrin-5-ylmethanamine is sourced from PubChem (CID 123870776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).