1,1,3,3-tetrakis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea

C53H104N14O — CID 155521962

IUPAC1,1,3,3-tetrakis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
SMILESN/C(=N\CC1CC1)NCCCCCCCCN(CCCCCCCCN/C(N)=N/CC1CC1)C(=O)N(CCCCCCCCN/C(N)=N/CC1CC1)CCCCCCCCN/C(N)=N/CC1CC1
InChIInChI=1S/C53H104N14O/c54-49(62-41-45-25-26-45)58-33-17-9-1-5-13-21-37-66(38-22-14-6-2-10-18-34-59-50(55)63-42-46-27-28-46)53(68)67(39-23-15-7-3-11-19-35-60-51(56)64-43-47-29-30-47)40-24-16-8-4-12-20-36-61-52(57)65-44-48-31-32-48/h45-48H,1-44H2,(H3,54,58,62)(H3,55,59,63)(H3,56,60,64)(H3,57,61,65)
InChIKeyWGAZVSXRGKNVLG-UHFFFAOYSA-N
MW953.51 g/mol
LogP8.33
Rot. Bonds44

About 1,1,3,3-tetrakis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea

1,1,3,3-tetrakis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea (PubChem CID 155521962) has the molecular formula C53H104N14O and a molecular weight of 953.51 g/mol. Its IUPAC name is 1,1,3,3-tetrakis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea.

Molecular Properties

Compound Name1,1,3,3-tetrakis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
PubChem CID155521962
Molecular FormulaC53H104N14O
Molecular Weight953.51 g/mol
Exact Mass952.85
IUPAC Name1,1,3,3-tetrakis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
SMILESN/C(=N\CC1CC1)NCCCCCCCCN(CCCCCCCCN/C(N)=N/CC1CC1)C(=O)N(CCCCCCCCN/C(N)=N/CC1CC1)CCCCCCCCN/C(N)=N/CC1CC1
InChIInChI=1S/C53H104N14O/c54-49(62-41-45-25-26-45)58-33-17-9-1-5-13-21-37-66(38-22-14-6-2-10-18-34-59-50(55)63-42-46-27-28-46)53(68)67(39-23-15-7-3-11-19-35-60-51(56)64-43-47-29-30-47)40-24-16-8-4-12-20-36-61-52(57)65-44-48-31-32-48/h45-48H,1-44H2,(H3,54,58,62)(H3,55,59,63)(H3,56,60,64)(H3,57,61,65)
InChIKeyWGAZVSXRGKNVLG-UHFFFAOYSA-N
XLogP8.33
TPSA225.19 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds44
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500953.51
LogP ≤ 58.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(8-carbamimidamidooctyl)-1,3-bis({8-[N'-(cyclopropylmethyl)carbamimidamido]octyl})urea
CID 132015240
1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-3-octylurea
CID 168274521
1,1,3-tris[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-3-octylurea
CID 168276972
1-[8-(4-Amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-2-(cyclopropylmethyl)guanidine
CID 44597279
1,3-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-1,3-bis[6-(diaminomethylideneamino)hexyl]urea
CID 132015226
1,3-bis[10-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]decyl]-1,3-bis[10-(diaminomethylideneamino)decyl]urea
CID 132015246
1,3-bis(8-carbamimidamidooctyl)-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
CID 176527294
1-[7-[[amino-(methylcarbamoylamino)methylidene]amino]heptyl]-3-[8-[[amino-(methylcarbamoylamino)methylidene]amino]octyl]-1,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
CID 155511979
1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea
CID 155523273
1,1-bis[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3,3-bis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea
CID 155535027
1,3-bis[8-(diaminomethylideneamino)octyl]-1,3-bis[8-[(N'-methylcarbamimidoyl)amino]octyl]urea
CID 155537328
1,1,3-tris[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-3-hexylurea
CID 168273557

Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetrakis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea?
The IUPAC name of 1,1,3,3-tetrakis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea (CID 155521962) is 1,1,3,3-tetrakis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea.
What is the SMILES notation for 1,1,3,3-tetrakis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea?
The canonical SMILES for 1,1,3,3-tetrakis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea is N/C(=N\CC1CC1)NCCCCCCCCN(CCCCCCCCN/C(N)=N/CC1CC1)C(=O)N(CCCCCCCCN/C(N)=N/CC1CC1)CCCCCCCCN/C(N)=N/CC1CC1.
What is the InChIKey of 1,1,3,3-tetrakis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea?
The InChIKey is WGAZVSXRGKNVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H104N14O/c54-49(62-41-45-25-26-45)58-33-17-9-1-5-13-21-37-66(38-22-14-6-2-10-18-34-59-50(55)63-42-46-27-28-46)53(68)67(39-23-15-7-3-11-19-35-60-51(56)64-43-47-29-30-47)40-24-16-8-4-12-20-36-61-52(57)65-44-48-31-32-48/h45-48H,1-44H2,(H3,54,58,62)(H3,55,59,63)(H3,56,60,64)(H3,57,61,65).
What are the key properties of 1,1,3,3-tetrakis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea?
1,1,3,3-tetrakis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea has a molecular weight of 953.51 g/mol, XLogP of 8.33, 44 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetrakis[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]urea is sourced from PubChem (CID 155521962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).