2-[(4S,19S)-4,6,6,19-tetraamino-22-(diaminomethylideneamino)-5,18-dioxodocosyl]guanidine

C24H52N10O2 — CID 54546987

IUPAC2-[(4S,19S)-4,6,6,19-tetraamino-22-(diaminomethylideneamino)-5,18-dioxodocosyl]guanidine
SMILESNC(N)=NCCC[C@H](N)C(=O)CCCCCCCCCCCC(N)(N)C(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C24H52N10O2/c25-18(12-10-16-33-22(27)28)20(35)14-8-6-4-2-1-3-5-7-9-15-24(31,32)21(36)19(26)13-11-17-34-23(29)30/h18-19H,1-17,25-26,31-32H2,(H4,27,28,33)(H4,29,30,34)/t18-,19-/m0/s1
InChIKeyZHFGBCGRAQKNBH-OALUTQOASA-N
MW512.75 g/mol
LogP-0.21
Rot. Bonds23

About 2-[(4S,19S)-4,6,6,19-tetraamino-22-(diaminomethylideneamino)-5,18-dioxodocosyl]guanidine

2-[(4S,19S)-4,6,6,19-tetraamino-22-(diaminomethylideneamino)-5,18-dioxodocosyl]guanidine (PubChem CID 54546987) has the molecular formula C24H52N10O2 and a molecular weight of 512.75 g/mol. Its IUPAC name is 2-[(4S,19S)-4,6,6,19-tetraamino-22-(diaminomethylideneamino)-5,18-dioxodocosyl]guanidine.

Molecular Properties

Compound Name2-[(4S,19S)-4,6,6,19-tetraamino-22-(diaminomethylideneamino)-5,18-dioxodocosyl]guanidine
PubChem CID54546987
Molecular FormulaC24H52N10O2
Molecular Weight512.75 g/mol
Exact Mass512.43
IUPAC Name2-[(4S,19S)-4,6,6,19-tetraamino-22-(diaminomethylideneamino)-5,18-dioxodocosyl]guanidine
SMILESNC(N)=NCCC[C@H](N)C(=O)CCCCCCCCCCCC(N)(N)C(=O)[C@@H](N)CCCN=C(N)N
InChIInChI=1S/C24H52N10O2/c25-18(12-10-16-33-22(27)28)20(35)14-8-6-4-2-1-3-5-7-9-15-24(31,32)21(36)19(26)13-11-17-34-23(29)30/h18-19H,1-17,25-26,31-32H2,(H4,27,28,33)(H4,29,30,34)/t18-,19-/m0/s1
InChIKeyZHFGBCGRAQKNBH-OALUTQOASA-N
XLogP-0.21
TPSA267.02 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.75
LogP ≤ 5-0.21
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S,19S)-4,6,6,19-tetraamino-22-(diaminomethylideneamino)-5,18-dioxodocosyl]guanidine?
The IUPAC name of 2-[(4S,19S)-4,6,6,19-tetraamino-22-(diaminomethylideneamino)-5,18-dioxodocosyl]guanidine (CID 54546987) is 2-[(4S,19S)-4,6,6,19-tetraamino-22-(diaminomethylideneamino)-5,18-dioxodocosyl]guanidine.
What is the SMILES notation for 2-[(4S,19S)-4,6,6,19-tetraamino-22-(diaminomethylideneamino)-5,18-dioxodocosyl]guanidine?
The canonical SMILES for 2-[(4S,19S)-4,6,6,19-tetraamino-22-(diaminomethylideneamino)-5,18-dioxodocosyl]guanidine is NC(N)=NCCC[C@H](N)C(=O)CCCCCCCCCCCC(N)(N)C(=O)[C@@H](N)CCCN=C(N)N.
What is the InChIKey of 2-[(4S,19S)-4,6,6,19-tetraamino-22-(diaminomethylideneamino)-5,18-dioxodocosyl]guanidine?
The InChIKey is ZHFGBCGRAQKNBH-OALUTQOASA-N. The full InChI is InChI=1S/C24H52N10O2/c25-18(12-10-16-33-22(27)28)20(35)14-8-6-4-2-1-3-5-7-9-15-24(31,32)21(36)19(26)13-11-17-34-23(29)30/h18-19H,1-17,25-26,31-32H2,(H4,27,28,33)(H4,29,30,34)/t18-,19-/m0/s1.
What are the key properties of 2-[(4S,19S)-4,6,6,19-tetraamino-22-(diaminomethylideneamino)-5,18-dioxodocosyl]guanidine?
2-[(4S,19S)-4,6,6,19-tetraamino-22-(diaminomethylideneamino)-5,18-dioxodocosyl]guanidine has a molecular weight of 512.75 g/mol, XLogP of -0.21, 23 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,19S)-4,6,6,19-tetraamino-22-(diaminomethylideneamino)-5,18-dioxodocosyl]guanidine is sourced from PubChem (CID 54546987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).