N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide

C18H39N7O2 — CID 10620132

IUPACN'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide
SMILESCN(CCCCNCCCN)C(=O)CC(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C18H39N7O2/c1-25(14-7-6-10-22-11-8-9-19)17(27)15-16(26)23-12-4-2-3-5-13-24-18(20)21/h22H,2-15,19H2,1H3,(H,23,26)(H4,20,21,24)
InChIKeyPMTUBGWVDQXVMX-UHFFFAOYSA-N
MW385.56 g/mol
LogP-0.50
Rot. Bonds17

About N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide

N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide (PubChem CID 10620132) has the molecular formula C18H39N7O2 and a molecular weight of 385.56 g/mol. Its IUPAC name is N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide.

Molecular Properties

Compound NameN'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide
PubChem CID10620132
Molecular FormulaC18H39N7O2
Molecular Weight385.56 g/mol
Exact Mass385.32
IUPAC NameN'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide
SMILESCN(CCCCNCCCN)C(=O)CC(=O)NCCCCCCN=C(N)N
InChIInChI=1S/C18H39N7O2/c1-25(14-7-6-10-22-11-8-9-19)17(27)15-16(26)23-12-4-2-3-5-13-24-18(20)21/h22H,2-15,19H2,1H3,(H,23,26)(H4,20,21,24)
InChIKeyPMTUBGWVDQXVMX-UHFFFAOYSA-N
XLogP-0.50
TPSA151.86 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide?
The IUPAC name of N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide (CID 10620132) is N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide.
What is the SMILES notation for N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide?
The canonical SMILES for N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide is CN(CCCCNCCCN)C(=O)CC(=O)NCCCCCCN=C(N)N.
What is the InChIKey of N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide?
The InChIKey is PMTUBGWVDQXVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39N7O2/c1-25(14-7-6-10-22-11-8-9-19)17(27)15-16(26)23-12-4-2-3-5-13-24-18(20)21/h22H,2-15,19H2,1H3,(H,23,26)(H4,20,21,24).
What are the key properties of N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide?
N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide has a molecular weight of 385.56 g/mol, XLogP of -0.50, 17 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3-aminopropylamino)butyl]-N-[6-(diaminomethylideneamino)hexyl]-N'-methylpropanediamide is sourced from PubChem (CID 10620132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).