[3-[4-(3-aminopropylsulfanyl)butylsulfanyl]propanoyl-[3-[4-[3-[2-(diaminomethylideneazaniumyl)ethyl-[3-[4-[3-[diaminomethylideneazaniumylmethyl(methyl)amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]methyl-(diaminomethylidene)azanium

C38H82N13O3S6+3 — CID 155640510

IUPAC[3-[4-(3-aminopropylsulfanyl)butylsulfanyl]propanoyl-[3-[4-[3-[2-(diaminomethylideneazaniumyl)ethyl-[3-[4-[3-[diaminomethylideneazaniumylmethyl(methyl)amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]methyl-(diaminomethylidene)azanium
SMILESCN(C[NH+]=C(N)N)C(=O)CCSCCCCSCCCN(CC[NH+]=C(N)N)C(=O)CCSCCCCSCCCN(C[NH+]=C(N)N)C(=O)CCSCCCCSCCCN
InChIInChI=1S/C38H79N13O3S6/c1-49(31-47-37(42)43)33(52)11-28-58-22-6-3-20-56-26-9-16-50(18-15-46-36(40)41)34(53)12-29-59-23-7-4-21-57-27-10-17-51(32-48-38(44)45)35(54)13-30-60-24-5-2-19-55-25-8-14-39/h2-32,39H2,1H3,(H4,40,41,46)(H4,42,43,47)(H4,44,45,48)/p+3
InChIKeyBASJLTYWIXJMAQ-UHFFFAOYSA-Q
MW961.56 g/mol
LogP-2.88
Rot. Bonds42

About [3-[4-(3-aminopropylsulfanyl)butylsulfanyl]propanoyl-[3-[4-[3-[2-(diaminomethylideneazaniumyl)ethyl-[3-[4-[3-[diaminomethylideneazaniumylmethyl(methyl)amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]methyl-(diaminomethylidene)azanium

[3-[4-(3-aminopropylsulfanyl)butylsulfanyl]propanoyl-[3-[4-[3-[2-(diaminomethylideneazaniumyl)ethyl-[3-[4-[3-[diaminomethylideneazaniumylmethyl(methyl)amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]methyl-(diaminomethylidene)azanium (PubChem CID 155640510) has the molecular formula C38H82N13O3S6+3 and a molecular weight of 961.56 g/mol. Its IUPAC name is [3-[4-(3-aminopropylsulfanyl)butylsulfanyl]propanoyl-[3-[4-[3-[2-(diaminomethylideneazaniumyl)ethyl-[3-[4-[3-[diaminomethylideneazaniumylmethyl(methyl)amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]methyl-(diaminomethylidene)azanium.

Molecular Properties

Compound Name[3-[4-(3-aminopropylsulfanyl)butylsulfanyl]propanoyl-[3-[4-[3-[2-(diaminomethylideneazaniumyl)ethyl-[3-[4-[3-[diaminomethylideneazaniumylmethyl(methyl)amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]methyl-(diaminomethylidene)azanium
PubChem CID155640510
Molecular FormulaC38H82N13O3S6+3
Molecular Weight961.56 g/mol
Exact Mass960.50
IUPAC Name[3-[4-(3-aminopropylsulfanyl)butylsulfanyl]propanoyl-[3-[4-[3-[2-(diaminomethylideneazaniumyl)ethyl-[3-[4-[3-[diaminomethylideneazaniumylmethyl(methyl)amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]methyl-(diaminomethylidene)azanium
SMILESCN(C[NH+]=C(N)N)C(=O)CCSCCCCSCCCN(CC[NH+]=C(N)N)C(=O)CCSCCCCSCCCN(C[NH+]=C(N)N)C(=O)CCSCCCCSCCCN
InChIInChI=1S/C38H79N13O3S6/c1-49(31-47-37(42)43)33(52)11-28-58-22-6-3-20-56-26-9-16-50(18-15-46-36(40)41)34(53)12-29-59-23-7-4-21-57-27-10-17-51(32-48-38(44)45)35(54)13-30-60-24-5-2-19-55-25-8-14-39/h2-32,39H2,1H3,(H4,40,41,46)(H4,42,43,47)(H4,44,45,48)/p+3
InChIKeyBASJLTYWIXJMAQ-UHFFFAOYSA-Q
XLogP-2.88
TPSA284.98 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds42
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.56
LogP ≤ 5-2.88
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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'}

Analyze [3-[4-(3-aminopropylsulfanyl)butylsulfanyl]propanoyl-[3-[4-[3-[2-(diaminomethylideneazaniumyl)ethyl-[3-[4-[3-[diaminomethylideneazaniumylmethyl(methyl)amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]methyl-(diaminomethylidene)azanium with MolForge

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Related Compounds

3-[3-(3-aminopropylsulfanyl)propylsulfanyl]-N-methyl-N-[3-(3-sulfanylpropylsulfanyl)propyl]propanamide
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CID 23451991
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CID 559874
3-propylsulfanyl-N,N-di(tetradecyl)propanamide
CID 170052716
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethyl-propanoylamino]ethylsulfanyl]-N,N-di(tetradecyl)propanamide
CID 172945128
N,N-bis(3-aminopropyl)octanamide;dihydrochloride
CID 134306237
N-methyl-N-propyl-3-propylsulfanylpropanamide
CID 88902574
N-(3-aminopropyl)-N-propylnonanamide
CID 65448334
4-amino-N,N-dipropylbutanamide
CID 12835718
3-(2-amino-2-oxoethyl)sulfanyl-N-ethyl-N-(3-hydroxypropyl)propanamide
CID 115771223
N-methyl-N-prop-2-enyl-3-(3-sulfanylpropylsulfanyl)propanamide
CID 118943987
4-amino-N,N-di(tetradecyl)butanamide
CID 169149946

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-aminopropylsulfanyl)butylsulfanyl]propanoyl-[3-[4-[3-[2-(diaminomethylideneazaniumyl)ethyl-[3-[4-[3-[diaminomethylideneazaniumylmethyl(methyl)amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]methyl-(diaminomethylidene)azanium?
The IUPAC name of [3-[4-(3-aminopropylsulfanyl)butylsulfanyl]propanoyl-[3-[4-[3-[2-(diaminomethylideneazaniumyl)ethyl-[3-[4-[3-[diaminomethylideneazaniumylmethyl(methyl)amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]methyl-(diaminomethylidene)azanium (CID 155640510) is [3-[4-(3-aminopropylsulfanyl)butylsulfanyl]propanoyl-[3-[4-[3-[2-(diaminomethylideneazaniumyl)ethyl-[3-[4-[3-[diaminomethylideneazaniumylmethyl(methyl)amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]methyl-(diaminomethylidene)azanium.
What is the SMILES notation for [3-[4-(3-aminopropylsulfanyl)butylsulfanyl]propanoyl-[3-[4-[3-[2-(diaminomethylideneazaniumyl)ethyl-[3-[4-[3-[diaminomethylideneazaniumylmethyl(methyl)amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]methyl-(diaminomethylidene)azanium?
The canonical SMILES for [3-[4-(3-aminopropylsulfanyl)butylsulfanyl]propanoyl-[3-[4-[3-[2-(diaminomethylideneazaniumyl)ethyl-[3-[4-[3-[diaminomethylideneazaniumylmethyl(methyl)amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]methyl-(diaminomethylidene)azanium is CN(C[NH+]=C(N)N)C(=O)CCSCCCCSCCCN(CC[NH+]=C(N)N)C(=O)CCSCCCCSCCCN(C[NH+]=C(N)N)C(=O)CCSCCCCSCCCN.
What is the InChIKey of [3-[4-(3-aminopropylsulfanyl)butylsulfanyl]propanoyl-[3-[4-[3-[2-(diaminomethylideneazaniumyl)ethyl-[3-[4-[3-[diaminomethylideneazaniumylmethyl(methyl)amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]methyl-(diaminomethylidene)azanium?
The InChIKey is BASJLTYWIXJMAQ-UHFFFAOYSA-Q. The full InChI is InChI=1S/C38H79N13O3S6/c1-49(31-47-37(42)43)33(52)11-28-58-22-6-3-20-56-26-9-16-50(18-15-46-36(40)41)34(53)12-29-59-23-7-4-21-57-27-10-17-51(32-48-38(44)45)35(54)13-30-60-24-5-2-19-55-25-8-14-39/h2-32,39H2,1H3,(H4,40,41,46)(H4,42,43,47)(H4,44,45,48)/p+3.
What are the key properties of [3-[4-(3-aminopropylsulfanyl)butylsulfanyl]propanoyl-[3-[4-[3-[2-(diaminomethylideneazaniumyl)ethyl-[3-[4-[3-[diaminomethylideneazaniumylmethyl(methyl)amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]methyl-(diaminomethylidene)azanium?
[3-[4-(3-aminopropylsulfanyl)butylsulfanyl]propanoyl-[3-[4-[3-[2-(diaminomethylideneazaniumyl)ethyl-[3-[4-[3-[diaminomethylideneazaniumylmethyl(methyl)amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]methyl-(diaminomethylidene)azanium has a molecular weight of 961.56 g/mol, XLogP of -2.88, 42 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-aminopropylsulfanyl)butylsulfanyl]propanoyl-[3-[4-[3-[2-(diaminomethylideneazaniumyl)ethyl-[3-[4-[3-[diaminomethylideneazaniumylmethyl(methyl)amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]-3-oxopropyl]sulfanylbutylsulfanyl]propyl]amino]methyl-(diaminomethylidene)azanium is sourced from PubChem (CID 155640510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).