1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea

C41H82N14O — CID 155523273

IUPAC1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea
SMILESNC(N)=NCCCCCCN(CCCCCCN/C(N)=N/CC1CC1)C(=O)N(CCCCCCN/C(N)=N/CC1CC1)CCCCCCN/C(N)=N/CC1CC1
InChIInChI=1S/C41H82N14O/c42-37(43)47-23-9-1-5-13-27-54(28-14-6-2-10-24-48-38(44)51-31-34-17-18-34)41(56)55(29-15-7-3-11-25-49-39(45)52-32-35-19-20-35)30-16-8-4-12-26-50-40(46)53-33-36-21-22-36/h34-36H,1-33H2,(H4,42,43,47)(H3,44,48,51)(H3,45,49,52)(H3,46,50,53)
InChIKeyKZJRHPNGXKTHJK-UHFFFAOYSA-N
MW787.20 g/mol
LogP4.17
Rot. Bonds34

About 1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea

1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea (PubChem CID 155523273) has the molecular formula C41H82N14O and a molecular weight of 787.20 g/mol. Its IUPAC name is 1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea.

Molecular Properties

Compound Name1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea
PubChem CID155523273
Molecular FormulaC41H82N14O
Molecular Weight787.20 g/mol
Exact Mass786.68
IUPAC Name1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea
SMILESNC(N)=NCCCCCCN(CCCCCCN/C(N)=N/CC1CC1)C(=O)N(CCCCCCN/C(N)=N/CC1CC1)CCCCCCN/C(N)=N/CC1CC1
InChIInChI=1S/C41H82N14O/c42-37(43)47-23-9-1-5-13-27-54(28-14-6-2-10-24-48-38(44)51-31-34-17-18-34)41(56)55(29-15-7-3-11-25-49-39(45)52-32-35-19-20-35)30-16-8-4-12-26-50-40(46)53-33-36-21-22-36/h34-36H,1-33H2,(H4,42,43,47)(H3,44,48,51)(H3,45,49,52)(H3,46,50,53)
InChIKeyKZJRHPNGXKTHJK-UHFFFAOYSA-N
XLogP4.17
TPSA239.18 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.20
LogP ≤ 54.17
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'}

Analyze 1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(8-carbamimidamidooctyl)-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3-bis[8-(diaminomethylideneamino)octyl]urea;2,2,2-trifluoroacetic acid
CID 176545449
2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid
CID 24879509
2-(cyclohexylmethyl)-1-(5-pyrrolidin-1-ylpentyl)guanidine
CID 10589924
2-[(1,1-dioxothian-4-yl)methyl]-1-octylguanidine;hydroiodide
CID 109468034
(1E)-1-[amino-[6-(diaminomethylideneamino)hexylamino]methylidene]-2-[6-(diaminomethylideneamino)hexyl]guanidine
CID 176538744
4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid
CID 56651909
4-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111066146
2-(cyclobutylmethyl)-1-(3-cyclohexylpropyl)guanidine;hydroiodide
CID 111062821
N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111027951
1-[8-(4-amino-2-oxo-1,3,5-triazacyclotridec-4-en-1-yl)octyl]-2-(cyclopropylmethyl)guanidine
CID 44597279
N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide
CID 111030516
N-[2-[[N'-(cyclobutylmethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111095014

Frequently Asked Questions

What is the IUPAC name of 1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea?
The IUPAC name of 1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea (CID 155523273) is 1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea.
What is the SMILES notation for 1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea?
The canonical SMILES for 1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea is NC(N)=NCCCCCCN(CCCCCCN/C(N)=N/CC1CC1)C(=O)N(CCCCCCN/C(N)=N/CC1CC1)CCCCCCN/C(N)=N/CC1CC1.
What is the InChIKey of 1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea?
The InChIKey is KZJRHPNGXKTHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82N14O/c42-37(43)47-23-9-1-5-13-27-54(28-14-6-2-10-24-48-38(44)51-31-34-17-18-34)41(56)55(29-15-7-3-11-25-49-39(45)52-32-35-19-20-35)30-16-8-4-12-26-50-40(46)53-33-36-21-22-36/h34-36H,1-33H2,(H4,42,43,47)(H3,44,48,51)(H3,45,49,52)(H3,46,50,53).
What are the key properties of 1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea?
1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea has a molecular weight of 787.20 g/mol, XLogP of 4.17, 34 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea is sourced from PubChem (CID 155523273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).