6-N-[3-[3-(1-amino-5-methylhept-6-en-2-yl)-4-methylcyclopentyl]propyl]-3-methyloctane-1,6-diamine

C26H53N3 — CID 134223569

IUPAC6-N-[3-[3-(1-amino-5-methylhept-6-en-2-yl)-4-methylcyclopentyl]propyl]-3-methyloctane-1,6-diamine
SMILESC=CC(C)CCC(CN)C1CC(CCCNC(CC)CCC(C)CCN)CC1C
InChIInChI=1S/C26H53N3/c1-6-20(3)10-12-24(19-28)26-18-23(17-22(26)5)9-8-16-29-25(7-2)13-11-21(4)14-15-27/h6,20-26,29H,1,7-19,27-28H2,2-5H3
InChIKeyJCYPGONFPZSTEX-UHFFFAOYSA-N
MW407.73 g/mol
LogP5.74
Rot. Bonds17

About 6-N-[3-[3-(1-amino-5-methylhept-6-en-2-yl)-4-methylcyclopentyl]propyl]-3-methyloctane-1,6-diamine

6-N-[3-[3-(1-amino-5-methylhept-6-en-2-yl)-4-methylcyclopentyl]propyl]-3-methyloctane-1,6-diamine (PubChem CID 134223569) has the molecular formula C26H53N3 and a molecular weight of 407.73 g/mol. Its IUPAC name is 6-N-[3-[3-(1-amino-5-methylhept-6-en-2-yl)-4-methylcyclopentyl]propyl]-3-methyloctane-1,6-diamine.

Molecular Properties

Compound Name6-N-[3-[3-(1-amino-5-methylhept-6-en-2-yl)-4-methylcyclopentyl]propyl]-3-methyloctane-1,6-diamine
PubChem CID134223569
Molecular FormulaC26H53N3
Molecular Weight407.73 g/mol
Exact Mass407.42
IUPAC Name6-N-[3-[3-(1-amino-5-methylhept-6-en-2-yl)-4-methylcyclopentyl]propyl]-3-methyloctane-1,6-diamine
SMILESC=CC(C)CCC(CN)C1CC(CCCNC(CC)CCC(C)CCN)CC1C
InChIInChI=1S/C26H53N3/c1-6-20(3)10-12-24(19-28)26-18-23(17-22(26)5)9-8-16-29-25(7-2)13-11-21(4)14-15-27/h6,20-26,29H,1,7-19,27-28H2,2-5H3
InChIKeyJCYPGONFPZSTEX-UHFFFAOYSA-N
XLogP5.74
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.73
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-[3-[3-(1-amino-5-methylhept-6-en-2-yl)-4-methylcyclopentyl]propyl]-3-methyloctane-1,6-diamine?
The IUPAC name of 6-N-[3-[3-(1-amino-5-methylhept-6-en-2-yl)-4-methylcyclopentyl]propyl]-3-methyloctane-1,6-diamine (CID 134223569) is 6-N-[3-[3-(1-amino-5-methylhept-6-en-2-yl)-4-methylcyclopentyl]propyl]-3-methyloctane-1,6-diamine.
What is the SMILES notation for 6-N-[3-[3-(1-amino-5-methylhept-6-en-2-yl)-4-methylcyclopentyl]propyl]-3-methyloctane-1,6-diamine?
The canonical SMILES for 6-N-[3-[3-(1-amino-5-methylhept-6-en-2-yl)-4-methylcyclopentyl]propyl]-3-methyloctane-1,6-diamine is C=CC(C)CCC(CN)C1CC(CCCNC(CC)CCC(C)CCN)CC1C.
What is the InChIKey of 6-N-[3-[3-(1-amino-5-methylhept-6-en-2-yl)-4-methylcyclopentyl]propyl]-3-methyloctane-1,6-diamine?
The InChIKey is JCYPGONFPZSTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53N3/c1-6-20(3)10-12-24(19-28)26-18-23(17-22(26)5)9-8-16-29-25(7-2)13-11-21(4)14-15-27/h6,20-26,29H,1,7-19,27-28H2,2-5H3.
What are the key properties of 6-N-[3-[3-(1-amino-5-methylhept-6-en-2-yl)-4-methylcyclopentyl]propyl]-3-methyloctane-1,6-diamine?
6-N-[3-[3-(1-amino-5-methylhept-6-en-2-yl)-4-methylcyclopentyl]propyl]-3-methyloctane-1,6-diamine has a molecular weight of 407.73 g/mol, XLogP of 5.74, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[3-[3-(1-amino-5-methylhept-6-en-2-yl)-4-methylcyclopentyl]propyl]-3-methyloctane-1,6-diamine is sourced from PubChem (CID 134223569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).